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Home> Hot Product Listed B   > Benzyl alcohol

Benzyl alcohol

CAS No.:100-51-6
EINECS(EC#):202-859-9
Molecular Weight:108.13
Molecular Formula:C7H8O (Products with the same molecular formula)
MOL File:100-51-6.mol
Properties
Appearance
colourless liquid
Density
1.044
Melting Point
-15℃
Boiling Point
205℃
Vapour
0.158mmHg at 25°C
Refractive Index
1.538-1.541
Flash Point
93℃
Water
4.29 g/100 mL (20℃)
Solubilities
4.29 g/100 mL (20°C) in water
Color/Form
Water-white liquid
Storage temp
2-8°C
Spectral properties
SADTLER REF NUMBER: 157 (IR, PRISM); 985 (IR, GRATING); MAX ABSORPTION (ALCOHOL): 243 NM (LOG E= 1.91); 258.5 NM (LOG E= 2.26); 268 NM (LOG E= 1.95)
Index of refraction: 1.5396 at 20 deg C/D
IR: 5219 (Coblentz Society Spectral Collection)
UV: 62 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 161 (Varian Associates NMR Spectra Catalogue)
MASS: 61913 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 204 (National Bureau of Standards)
Safety and Handling
Hazard Codes
T:Toxic
Risk Statements
20/22;63;43;36/37/38;23/24/25;45;40
Safety Statements
26;36/37;24/25;23;53
Safety
Hazard Codes:Xn,T
Risk Statements:20/22-63-43-36/37/38-23/24/25-45-40
20/22:Harmful by inhalation and if swallowed
63:Possible risk of harm to the unborn child
43:May cause sensitization by skin contact
36/37/38:Irritating to eyes, respiratory system and skin
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
45:May cause cancer
40:Limited evidence of a carcinogenic effect
Safety Statements:26-36/37-24/25-23-53
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
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
RIDADR:UN 1593 6.1/PG 3
WGK Germany:1
Hazardous Substances Data:100-51-6(Hazardous Substances Data)
PackingGroup
Z01
Skin, Eye, and Respiratory Irritations
It is slightly irritating to the skin.
Vapor: Irritating to eyes, nose and throat. Liquid: Irritating to skin & eyes.
Cleanup Methods
Environmental considerations: Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material. Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash, cement powder, or commercial sorbents. SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner. /Benzyl alcohol (Combustible liquid, NOS)/
Environmental considerations: Water spill: Use natural barriers or oil spill control booms to limit spill travel. Remove trapped material with suction hoses. /Benzyl alcohol (Combustible liquid, NOS)/
Environmental considerations: Air spill: Apply water spray or mist to knock down vapors. /Benzyl alcohol (Combustible liquid, NOS)/
Transport
UN 1593 6.1/PG 3
Fire Fighting Procedures
Foam, carbon dioxide, dry chem.
Alcohol foam. Water or foam may cause frothing.
If material on fire or involved in fire: Use water in flooding quantities as fog. Use "alcohol" foam, dry chemical or carbon dioxide. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Keep run-off water out of sewers and water sources. /Benzyl alcohol (Combustible liquid, NOS)/
Fire Potential
Slight, when exposed to heat or flame.
The LIQ is flammable & a moderate fire hazard.
Formulations/Preparations
Grades: free from chlorine (FFC); technical; NF (National Formulary); textile; photographic reagent; FCC
Euxyl K 100
Pure, photo, pharmaceutical, and perfume grades, 99% min purity, liquid form
Bacteriostatic Water for Injection, USP is a sterile, nonpyrogenic preparation of water for injection containing 0.9% (9 mg/mL) of benzyl alcohol added as a bacteriostatic preservative. /Bacteriostatic Water for Injection/
Exposure Standards and Regulations
Local anesthetic active ingredients. The active ingredient of the product consists of any of the following when used in the concentration or within the concentration range established for each ingredient: Benzyl alcohol 1 to 4 percent is included on this list.
Reactivities and Incompatibilities
A mixture of benzyl alcohol with 58% sulfuric acid decomp expliosively at about 180 deg C.
Incompatible with oxidizing agents.
Possible problems may occur when polystyrene syringes are used with certain types of drug products that contain paraaldehyde, benzaldehyde & benzyl alcohol since these agents can extract & dissolve the plastic. At times the rubber tip of the plunger may release a constituent to the drug product.
Benzyl alcohol containing acidic constituents and dissolved iron was found to polymerize with a rapid temperature increase when heated in excess of 100 deg C. Amines, pyridene, and alkali hydroxides act as inhibitors and prevent polymerization.
Other Preventative Measures
Ventilation control: The basic ventilation methods are local exhaust ventilation & dilution or general ventilation.
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.
Substitution of less irritating substances.Redesign of operations. Prevent contact, provision of a physical barrier against contact, proper washing facilities, work clothing & storage facilities, protective clothing, & barrier creams. medical control.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
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. Attempt to stop leak if without undue personnel hazard. /Benzyl alcohol (Combustible liquid, NOS)/
Personnel protection: Keep upwind. Avoid breathing vapors. Do not handle broken packages unless wearing appropriate personal protective equipment. Avoid bodily contact with the material. /Benzyl alcohol (Combustible liquid, NOS)/
Protective Equipment and Clothing
RUBBER GLOVES; CHEMICAL SAFETY GOGGLES
Personnel protection: Wear appropriate chemical protective gloves, boots and goggles. /Benzyl alcohol (Combustible liquid, NOS)/
Octanol/Water Partition Coefficient
log Kow = 1.10
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.

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 10000_100000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
CHEMICAL INSPECTION & REGULATION SERVICE LIMITED(SHANDONG LIAOCHENG ZHONGSHENG LANRUI CHEMICAL CO., LTD.) 2015
Emerald Kalama Chemical, B.V. 2010
Henkel Global Supply Chain B.V. 2017
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 benzyl alcohol

1.2 Other means of identification

Product number -
Other names Benzyl alcohol

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives
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

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if 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
benzyl alcohol benzyl alcohol 100-51-6 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. Refer for medical attention.

In case of skin contact

Remove contaminated clothes. First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again.

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. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Inhalation of vapor may cause irritation of upper respiratory tract. Prolonged or excessive inhalation may result in headache, nausea, vomiting, and diarrhea. In severe cases, respiratory stimulation followed by respiratory and muscular paralysis, convulsions, narcosis and death may result. Ingestion may produce severe irritation of the gastrointestinal tract, followed by nausea, vomiting, cramps and diarrhea; tissue ulceration may result. Contact with eyes causes local irritation. Material can be absorbed through skin with anesthetic or irritant effect. (USCG, 1999)

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

Enhancement of elimination: Hemodialysis may enhance the elimination of benzyl alcohol and its metabolites and may also be useful to help correct severe metabolic acidosis. However, more cases involve prolonged repeated infusion, and the usefulness of dialysis in unknown.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Foam, carbon dioxide, dry chem ...

5.2 Specific hazards arising from the chemical

This chemical is combustible.

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

Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance.

6.3 Methods and materials for containment and cleaning up

SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a POTW is acceptable only after review by the governing authority. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must meet Hazardous Material Criteria for disposal.

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

Separated from strong oxidants.Benzyl alcohol is stored in stainless steel tanks. Because benzyl alcohol oxidizes readily, it is advisable to cover the surface of the liquid with nitrogen.

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 colourless liquid
Colour Water-white liquid
Odour Faint aromatic odor
Melting point/ freezing point -15\u00baC
Boiling point or initial boiling point and boiling range 203-205\u00b0C(lit.)
Flammability Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 94\u00b0C
Auto-ignition temperature 436.11\u00b0C
Decomposition temperature no data available
pH A solution in water is neutral to litmus
Kinematic viscosity 5.474 cP at 25\u00b0C; 2.760 cP at 50\u00b0C; 1.618 cP at 75\u00b0C; 1.055 cP at 100\u00b0C
Solubility In water:4.29 g/100 mL (20 \u00baC)
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 13.3 mm Hg ( 100 \u00b0C)
Density and/or relative density 1.045g/mLat 25\u00b0C(lit.)
Relative vapour density 3.7 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Oxidizes slowly, therefore remains stable for long time

10.3 Possibility of hazardous reactions

Slight, when exposed to heat or flame ...Attacks plastics. [Handling Chemicals Safely 1980. p. 236]. Acetyl bromide reacts violently with alcohols or water [Merck 11th ed. 1989]. Mixtures of alcohols with concentrated sulfuric acid and strong hydrogen peroxide can cause explosions. Example: an explosion will occur if dimethylbenzylcarbinol is added to 90% hydrogen peroxide then acidified with concentrated sulfuric acid. Mixtures of ethyl alcohol with concentrated hydrogen peroxide form powerful explosives. Mixtures of hydrogen peroxide and 1-phenyl-2-methyl propyl alcohol tend to explode if acidified with 70% sulfuric acid [Chem. Eng. News 45(43):73 1967; J, Org. Chem. 28:1893 1963]. Alkyl hypochlorites are violently explosive. They are readily obtained by reacting hypochlorous acid and alcohols either in aqueous solution or mixed aqueous-carbon tetrachloride solutions. Chlorine plus alcohols would similarly yield alkyl hypochlorites. They decompose in the cold and explode on exposure to sunlight or heat. Tertiary hypochlorites are less unstable than secondary or primary hypochlorites [NFPA 491 M 1991]. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence [Wischmeyer 1969].

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Mixtures with sulfuric acid decompose expliosively at 180\u00b0C.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 1230-3120 mg/kg bw
  • Inhalation: LC100 Rat inhalation 200-300 ppm/8 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

no data available

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: LC50; Species: Pimephales promelas (fathead minnows); Conditions: static bioassay in Lake Superior water at 18-22\u00b0C; Concentration: 770 mg/L for 48 hr
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: EC50; Species: Haematococcus pluvialis (Algae); Concentration: 2600mg/L for 24 hr; Effect: inhibition of photosynthesis /Conditions of bioassay not specified in source examined
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Benzyl alcohol underwent 70% of theoretical biological oxygen demand in 5 days under aerobic conditions using an acclimated mixed microbial culture(1). At an initial concentration of 250 ppm, benzyl alcohol achieved 29% of the theoretical BOD after 12 hours in a sewage sludge acclimated to this compound, and 31% oxidation in a sludge acclimated to mandelic acid(2). At an initial concentration of 500 ppm, it achieved 52%, 42%, and 43% of the theoretical BOD in 12 hours using a settled sewage sludge acclimated to phenol, benzoic acid, and catechol, respectively(2). It is listed as a synthetic organic chemical easily biodegradable by biological sewage treatment(3). Benzyl alcohol at an initial concentration of 500 mg/L was shown to undergo rapid oxygen uptake under aerobic conditions when inoculated with municipal sewage sludge(4,5). Benzyl alcohol achieved 48% of the theoretical BOD in 5 days using a sewage sludge seed(6). Benzyl alcohol underwent 60.8% degradation using an industrial sludge inoculum under aerobic conditions in 5 days(7). Benzyl alcohol, present at 100 mg/L, reached 94% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L in the Japanese MITI test(8). An experimentally-derived first-order aerobic biodegradation rate constant of 0.05 days was reported(9), corresponding to a half-life of about 13 days(SRC).

12.3 Bioaccumulative potential

An estimated BCF of 1.4 was calculated in fish for benzyl alcohol(SRC), using a log Kow of 1.10(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.

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: UN3334 IMDG: UN3334 IATA: UN3334

14.2 UN Proper Shipping Name

ADR/RID: AVIATION REGULATED LIQUID, N.O.S.
IMDG: AVIATION REGULATED LIQUID, N.O.S.
IATA: AVIATION REGULATED LIQUID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

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
benzyl alcohol benzyl alcohol 100-51-6 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:108.13782 [g/mol]
Molecular Formula:C7H8O
XLogP3:1.1
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:108.057515
MonoIsotopic Mass:108.057515
Topological Polar Surface Area:20.2
Heavy Atom Count:8
Formal Charge:0
Complexity:55.4
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:1
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1