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Home> Hot Product Listed B   > Benzoic acid

Benzoic acid

CAS No.:65-85-0
EINECS(EC#):200-618-2
Molecular Weight:122.12
Molecular Formula:C7H6O2 (Products with the same molecular formula)
MOL File:65-85-0.mol
Names and Identifiers
Synonyms

Benzoic acid 4-Carboxypolystyrene Benzoic acid, USP GradeMelting point standard benzoic acid Benzoic-12C7 acid, 13C-depleted

Inchi
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Canonical Smiles
C1=CC=C(C=C1)C(=O)O
Properties
Appearance
white crystals or powder
Density
1.08
Melting Point
121-123℃
Boiling Point
249℃
Refractive Index
1.504
Flash Point
121℃
Water
Slightly soluble. 0.34 g/100 mL
Solubilities
Slightly soluble. 0.34 g/100 mL in water
Color/Form
Monoclinic tablets, plates, leaflets
White scales or needle crystals
Stability
Stable. Combustible. Incompatible with strong bases, strong oxidizing agents, alkalies.
Storage temp
Store at RT.
Spectral properties
MAX ABSORPTION (ALCOHOL): 227 NM (LOG E= 4.06); SADTLER REF NUMBER: 779 (IR, PRISM); 162 (IR, GRATING)
IR: 6994 (Coblentz Society Spectral Collection)
UV: 252 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 57 (Sadtler Research Laboratories Spectral Collection)
13C NMR: 230(Johnson and Jankowski, Carbon13 NMR Spectra, John wiley and Sons, New York)
Raman: 6 (Sadtler Research Laboratories Spectral Collection)
MASS: 61193 (NIST/EPA/MSDC Mass Spectral Database 1990 Version)
Intense mass spectral peaks: 77 m/z, 105 m/z, 122 m/z
Index of refraction = 1.504 at 132 deg C/D
Safety and Handling
Hazard Codes
Xn:Harmful
Risk Statements
R22;R36/37/38;R42/43
Safety Statements
S22;S24;S26;S37/39;S45
Hazard Note
Harmful
Safety

Hazard Codes: Xn,T
Risk Statements: 22-36-42/43-36/37/38-40-63-43-23/24/25-45
22:  Harmful if swallowed 
36:  Irritating to the eyes 
42/43:  May cause sensitization by inhalation and skin contact 
36/37/38:  Irritating to eyes, respiratory system and skin 
40:  Limited evidence of a carcinogenic effect 
63:  In case of accident by inhalation, remove casualty to fresh air and keep at rest 
43:  In case of fire, use ... (indicate in the space the precise type of fire-fighting equipment. If water increases the risk add - Never use water) 
23/24/25:  Toxic by inhalation, in contact with skin and if swallowed 
45:  May cause cancer 
41:  Risk of serious damage to eyes 
37/38:  Irritating to respiratory system and skin 
20/21/22:  Harmful by inhalation, in contact with skin and if swallowed
Safety Statements: 26-45-37/39-24-22-36/37-24/25-23-53
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
37/39:  Wear suitable gloves and eye/face protection 
24:  Avoid contact with skin 
22:  Do not breathe dust 
36/37:  Wear suitable protective clothing and gloves 
24/25:  Avoid contact with skin and eyes 
23:  Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) 
53:  Avoid exposure - obtain special instruction before use 
36:  Wear suitable protective clothing
RIDADR: UN 3077 9/PG 3
WGK Germany: 1
RTECS: DG0875000
F: 21
Hazard Note: Harmful

PackingGroup
Z01
Skin, Eye, and Respiratory Irritations
Dust irritating to nose and throat if inhaled; solid irritating to skin and eyes. At elevated temp, fumes may cause irritation of eyes, resp system, and skin.
Mildly irritating to mucous membranes
Cleanup Methods
Cover with soda ash or sodium bicarbonate. Mix and add water.
Environmental considerations: Land spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be contained with a flexible impermeable membrane liner./ Cover solids with a plastic sheet to prevent dissolving in rain or fire fighting water.
Environmental considerations: Water spill: If dissolved, in region of 10 ppm or greater concentration, apply activated carbon at ten times the spilled amount. Remove trapped material with suction hoses. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates.
Transport
UN 9094
Fire Fighting Procedures
If material on fire or involved in fire: Use water in flooding quantities as fog. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.
Fire Potential
Slight, when exposed to heat or flame; can react with oxidizing materials.
Benzoic acid is burned in oxygen as primary thermochemical standard to calibrate oxygen bomb calorimeters used in... determination of calorific value of liquid hydrocarbon fuels. If the benzoic acid is powdered (rather than pelleted...), very rapid combustion occurs and flame front may burn through the non-metallic... seals on valve seats and the bomb may be destroyed.
Formulations/Preparations
GRADES: Technical, CP, USP, FCC.
Industrial grade, 97.5%; Technical grade, 99.0%; United States Pharmacopeia/Food Chemicals Codex , 99.5-100.5%. /From table/
Industrial and technical grades of benzoic acid are available in molten as well as solid forms (called flakes or chips). USP/FCC grade is available in solid form either as crystals or powder.
Exposure Standards and Regulations
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: Benzoic acid is included in topical antifungal drug products.
Reactivities and Incompatibilities
The powder burns rapidly in oxygen.
Can react with oxidizing materials.
Other Preventative Measures
SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary.
Personnel protection: Avoid breathing vapors or dusts. ... Do not handle broken packages without protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.
In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
Protective Equipment and Clothing
Bureau of mines dust respirator; when melted material present, use eye protection and organic respirator for fumes.
Wear rubber gloves, a mask, coveralls, a body shield and self-contained respirator.
Personnel protection: ... Wear appropriate chemical protective gloves, boots and goggles.
Specification

 Benzoic acid , its cas register number is 65-85-0. It also can be called Benzenecarboxylic acid ; Benzeneformic acid ; Benzenemethonic acid ; Carboxybenzene ; Oracylic acid ; phenyl carboxylic acid ; Phenylformic acid .It is a white crystals or powder and slightly soluble in water. At high temperature it can react with oxidizing reagents.Dust may be irritating to nose and eyes. At elevated temperatures, fumes may cause irritation of eyes, respiratory system, and skin.

Octanol/Water Partition Coefficient
log Kow = 1.87
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
The following wastewater treatment technologies have been investigated for benzoic acid: concentration process: biological treatment.
Incineration: Waste material can be burned in an approved incinerator with an afterburner, as a soln in a flammable solvent or as a solid packaged in paper, plastic or cardboard.
The following wastewater treatment technologies have been investigated for benzoic acid: concentration process: activated carbon.
The following wastewater treatment technologies have been investigated for benzoic acid: concentration process: resin adsorption.
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 100000_1000000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Eastman Specialties AS 2014
Emerald Kalama Chemical, B.V. 2017
SC SINTEZA SA 2016
more >
MSDS

Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name benzoic acid

1.2 Other means of identification

Product number -
Other names Benzoic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Preservatives and Antioxidants
Uses advised against no data available

1.4 Supplier's details

Company XiXisys.com
Address XiXisys.com
Telephone XiXisys.com
Fax XiXisys.com

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H318 Causes serious eye damage

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P270 Do not eat, drink or smoke when using this product.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
benzoic acid benzoic acid 65-85-0 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest.

In case of skin contact

Remove contaminated clothes. Rinse and then wash skin with water and soap.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Rinse mouth. Induce vomiting (ONLY IN CONSCIOUS PERSONS!). Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Dust may be irritating to nose and eyes. At elevated temperatures, fumes may cause irritation of eyes, respiratory system, and skin. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Organic acids and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

If material on fire or involved in fire: Use water in flooding quantities as fog. Solid streams of water may spread fire. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide.

5.2 Specific hazards arising from the chemical

Behavior in Fire: Vapor from molten benzoic acid may form explosive mixture with air. Concentrated dust may form explosive mixture. (USCG, 1999)

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Personal protection: protective clothing and face shield. Sweep spilled substance into covered plastic containers. If appropriate, moisten first to prevent dusting. Wash away remainder with plenty of water.

6.3 Methods and materials for containment and cleaning up

Cover with soda ash or sodium bicarbonate. Mix and add water.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

The bulk material should be stored in well-closed container in a cool dry place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state Colorless crystalline solid with faint pleasant odor.
Colour Monoclinic tablets, plates, leaflets
Odour Odorless or with a slight benzaldehyde odor
Melting point/ freezing point 316\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 249\u00b0C(lit.)
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 121\u00b0C
Auto-ignition temperature 571.67\u00b0C
Decomposition temperature no data available
pH About 4 (solution in water)
Kinematic viscosity 1.26 cP at 130\u00b0C
Solubility In water:Slightly soluble(r.t.). 1.7 g/L (0 \u00b0C), 2.7 g/L (18 \u00b0C), 3.44 g/L (25 \u00b0C), 5.51 g/L (40 \u00b0C), 21.45 g/L (75 \u00b0C), 56.31 g/L (100 \u00b0C)
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 10 mm Hg ( 132 \u00b0C)
Density and/or relative density 1.2659 g/cm3 (15 \u00b0C), 1.0749 g/cm3 (130 \u00b0C)
Relative vapour density 4.21 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

A 0.1% w/v aqueous solution of benzoic acid has been reported to be stable for at least 8 weeks when stored in polyvinyl chloride bottels, at room temperature.

10.3 Possibility of hazardous reactions

Slight, when exposed to heat or flame...Dust explosion possible if in powder or granular form, mixed with air.At high temperature BENZOIC ACID can react with oxidizing reagents.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Undergoes typical reactions of an organic acid, e.g. with alkalis or heavy metals. Preservative activity may be reduced by interaction with kaolin.

10.6 Hazardous decomposition products

When heated to decomp it emits acrid smoke and irritating fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Cat oral 2000 mg/kg
  • Inhalation: LC50 Rat inhalation >0.026 mg/L/1 hr
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

Cancer Classification: Group D Not Classifiable as to Human Carcinogenicity

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Waterflea); Concentration: 500 mg/L for 24 hr, neutral pH; 102 mg/L for 24 hr, acid pH; Effect: immobilization /Conditions of bioassay not specified in source examined/ /from table
  • Toxicity to algae: EC50; Species: Chlorella pyrenoides (Algae); Concentration: 60 mg/L for 3 hr; Effect: photosynthesis reduction /Conditions of bioassay not specified in source examined/ /from table
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Benzoic acid is biodegradable under aerobic conditions by bacteria present in crude municipal wastewater at less than or equal to 200 g/cu m.

12.3 Bioaccumulative potential

Measured BCF values of <10, 14, and 21 were reported for Golden ide (Leuciscus idus melanotus)(1), trout(2), and mosquito fish (Gambusia affinis)(3), respectively. According to a classification scheme(4), this BCF range suggests the potential for bioconcentration in aquatic organisms is low(SRC). Bioconcentration factors of <10(1), 100, 138, 1800, 2800(3) and 10(4) have been reported in algae (Chorella fusca)(1), algae (Oedogonium cardiacum), mosquito larvae (Culex quinquifasciatus), daphnia (Daphnia magna) and snail (Physa), respectively(3).

12.4 Mobility in soil

Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6\u00b0C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN3077 IMDG: UN3077 IATA: UN3077

14.2 UN Proper Shipping Name

ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.
IATA: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 9 IMDG: 9 IATA: 9

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
benzoic acid benzoic acid 65-85-0 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

Molecular Weight:122.12134 [g/mol]
Molecular Formula:C7H6O2
XLogP3:1.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:122.036779
MonoIsotopic Mass:122.036779
Topological Polar Surface Area:37.3
Heavy Atom Count:9
Formal Charge:0
Complexity:104
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

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