3D Mol Similar

3-Nitrobenzoic acid

Iupac Name：3-nitrobenzoic acid

CAS No.: 121-92-6

Molecular Weight：167.1189

Modify Date.: 2022-11-29 12:28

Introduction: Off white to yellowish-white crystals. Bitter taste. Melts in hot water. View more+

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1. Names and Identifiers

1.1 Name: 3-Nitrobenzoic acid
1.2 Synonyms: 3-nitrobenzoic 3-Nitro-benzoic acid 3-NITRODRACYLIC ACID 3-NITROPHENYL METHANOIC ACID Benzoic acid,3-nitro Benzoic acid,m-nitro EINECS 204-508-5 LABOTEST-BB LT00795102 Metanitrobenzoic acid MFCD00007251 m-Nitrobenzenecarboxylic acid M-NITROBENZOIC ACID NITROBENZOIC(3-) ACID RARECHEM AL BO 0229

1.3 CAS No.: 121-92-6

1.4 CID: 8497

1.5 EINECS(EC#): 204-508-5

1.6 Molecular Formula: C7H5NO4 (isomer)

1.7 Inchi: InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)

1.8 InChkey: AFPHTEQTJZKQAQ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O

1.10 Isomers Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O

2. Properties

2.1 Density: 1.468

2.1 Melting point: 140-142℃

2.1 Boiling point: 340.7oC at 760 mmHg

2.1 Refractive index: 1.6280 (estimate)

2.1 Flash Point: 157.5 oC

2.2 Precise Quality: 167.02200

2.2 PSA: 83.12000

2.2 logP: 1.81620

2.2 Solubility: <0.01 g/100 mL at 18oC

2.3 VaporDensity: 5.76 (vs air)

2.4 Appearance: Slightly green to light yellow Crystals or Powder

2.5 Storage: Ambient temperatures.

2.6 Chemical Properties: light yellow crystals

2.7 Color/Form: Monoclinic leaflets or prisms|Yellowish white crystals

2.8 Decomposition: When heated to decomposition it emits toxic fumes of /nitrogen oxides/.

2.9 Heat of Combustion: 3053 kJ/mol

2.10 PH: 3 (5g/l, H2O, 20℃)(aqueous suspension)

2.11 pKa: 3.47(at 25℃)

2.12 Water Solubility: H2O: <0.01 g/100 mL at 18 oC

2.13 Spectral Properties: MAX ABSORPTION (ALC): 215 NM (LOG E= 4.35); 255 NM (LOG E= 3.85); SADTLER REF NUMBER: 11481(K) (IR, PRISM); 3139 (UV); 703 (NMR)
Intense mass spectral peaks at 65 m/z, 121 m/z, and 167 m/z
IR: 295 (Sadtler Research Laboratories IR Grating Collection)
UV: 6-98 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
Raman: 14 (Sadtler Research Laboratories Spectral Collection)
MASS: 78292 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)

2.14 Stability: Stable. Combustible. Incompatible with strong oxidizing agents.

2.15 StorageTemp: no restrictions.

3. Use and Manufacturing

3.1 General Description: Off white to yellowish-white crystals. Bitter taste. Melts in hot water.

3.2 Methods of Manufacturing: In industry, benzoic acid is used as raw material, and sodium nitrate is used for nitration in the presence of sulfuric acid, and the yield can reach 60%. If benzoyl is esterified into methyl benzoate with methanol in the presence of sulfuric acid, then nitrated with mixed acid, and then hydrolyzed, the production by this method is slightly troublesome, but the yield can be close to 70%. It can also be obtained by direct nitration of mixed acid. The yield is about 60%.

3.3 Purification Methods: Crystallise the acid from *benzene, H2O, EtOH (charcoal), glacial acetic acid or MeOH/H2O. Dry and store it in a vacuum desiccator. The amide has m 143o (from H2O or *C6H6). [Beilstein 9 III 1489, 9 IV 1055.] 3-Nitrobenzoic acid Preparation Products And Raw materials Preparation Products

3.4 Usage: Dye intermediate, reagent for alkaloids.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R33

4.1 Safety Statements: S24/25

4.1 Packing Group: Z01

4.1 Octanol/Water Partition Coefficient: log Kow = 1.83

4.2 Fire Hazard: Flash point data for 3-Nitrobenzoic acid are not available but 3-Nitrobenzoic acid is probably combustible.

4.3 Hazard Declaration: H302-H315-H319-H335-H412

4.3 DisposalMethods: 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.

4.4 RIDADR: 25kgs

4.4 FirePotential: Combustible

4.5 Caution Statement: P261-P273-P305 + P351 + P338

4.5 WGK Germany: 3

4.5 RTECS: DH5000000

4.5 Report: Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

4.6 Safety: Moderately toxic by intraperitoneal, intravenous and parenteral routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NO_x. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
Hazard Codes?:?XiXn
Risk Statements? :
R22: Harmful if swallowed?
R36/37: Irritating to eyes and respiratory system
R33: Danger of cumulative effects
Safety Statements? :
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S24/25: Avoid contact with skin and eyes

4.7 Toxicity

1.	???	mmo-sat 100?μg/plate	???	ENMUDM ?? Environmental Mutagenesis. 9 (Suppl 9)(1987),1.
2.	???	dnr-bcs 500?μg/disc	???	MUREAV ?? Mutation Research. 170 (1986),11.
3.	???	ipr-rat LD50:670?mg/kg	???	CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097.
4.	???	ivn-rat LD50:680?mg/kg	???	CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097.
5.	???	par-rat LD50:1820?mg/kg	???	CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097.
6.	???	ipr-mus LD50:610?mg/kg	???	CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097.
7.	???	ivn-mus LD50:640?mg/kg	???	CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097.
8.	???	par-mus LD50:1290?mg/kg	???	CRSBAW ?? Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 160 (1966),1097.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

121-92-6Total: 56 Synthesis Route

99-61-6 328 Suppliers

619-25-0 61 Suppliers

121-92-6 258 Suppliers

Literatures:
Synthetic Communications, , vol. 39, # 24 p. 4473 - 4478
Yield: ~92%

99-08-1 43 Suppliers

619-23-8

121-92-6 258 Suppliers

Literatures:
Synthetic Communications, , vol. 29, # 13 p. 2211 - 2216
Yield: null

65-85-0 910 Suppliers

552-16-9 109 Suppliers

121-92-6 258 Suppliers

Literatures:
Recueil des Travaux Chimiques des Pays-Bas, , vol. 45, p. 531 Journal of the Chemical Society, , p. 841
Yield: null

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8. Other Information

8.0 Storage Conditions: In industry, benzoic acid is used as raw material, and sodium nitrate is used for nitration in the presence of sulfuric acid, and the yield can reach 60%. If benzoyl is esterified into methyl benzoate with methanol in the presence of sulfuric acid, then nitrated with mixed acid, and then hydrolyzed, the production by this method is slightly troublesome, but the yield can be close to 70%. It can also be obtained by direct nitration of mixed acid. The yield is about 60%.

8.1 Henrys Law Constant: Henry's Law constant = 3.79X10-10 atm-cu m/mol at 25 °C (est)

8.2 Dissociation Constants: K at 25 °C = 3.48X10-4 /pKa = 3.46/

8.3 Experimental Properties: Heat of fusion = 29.33 kJ/mol; heat capacity = 1.035 J/g-K|UV: 3158 (Sadtler Research Laboratories Spectral Collection) /Benzoic acid, 2-nitro/

8.4 Reactive Group: Acids, Carboxylic

8.5 Reactivity Profile: M-NITROBENZOIC ACID is incompatible with strong oxidizers. It is also incompatible with strong bases. It may react with cyanides. (NTP, 1992)

8.6 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.

8.7 Fire Hazards: Flash point data for this compound are not available but it is probably combustible. (NTP, 1992)

8.8 Nonfire Spill Response: SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

8.9 Personal Protective Equipment: RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

8.10 Fire Potential: Combustible

8.11 Interactions: AFTER ORAL ADMIN OF 25 MG OF 3-NITROBENZOIC ACID TO RATS, 16% OF DOSE WAS REDUCED; THIS REDUCTION WAS DECREASED BY PRETREATMENT WITH ANTIBIOTICS.

8.12 Pollution Sources: 3-Nitrobenzoic acid's production and use as a dye intermediate(1), reagent for alkaloids and thorium(2), and in the preparation of 5-amino-2-hydroxy benzoic acid(3) may result in its release to the environment through various waste streams(SRC).

8.13 Environmental Fate: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 240(SRC), determined from a log Kow of 1.83(2) and a regression-derived equation(3), indicates that 3-nitrobenzoic acid is expected to have moderate mobility in soil(SRC). The pKa of 3-nitrobenzoic acid is 3.46(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5). Volatilization of 3-nitrobenzoic acid from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.8X10-10 atm-cu m/mole(SRC), using a fragment constant estimation method(6). 3-Nitrobenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.7X10-5 mm Hg(SRC), determined from a fragment constant method(7). Biodegradation of 3-nitrobenzoic acid by soil microflora inoculum took greater than 64 days(8), suggesting that biodegradation is a slow environmental fate process in soil(SRC).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 240(SRC), determined from a log Kow of 1.83(2) and a regression-derived equation(3), indicates that 3-nitrobenzoic acid is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 3.8X10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). A pKa of 3.46(5) indicates 3-nitrobenzoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(6). According to a classification scheme(7), an estimated BCF of 3.2(SRC), from its log Kow(2) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is low(SRC). A theoretical BOD of 42.0% in river water after 5 days(9), suggests that biodegradation may be an important environmental fate process in water(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-nitrobenzoic acid, which has an estimated vapor pressure of 3.7X10-5 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase 3-nitrobenzoic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 26 days(SRC), calculated from its rate constant of 6.1X10-13 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). Particulate-phase 3-nitrobenzoic acid may be removed from the air by wet or dry deposition(SRC). 3-Nitrobenzoic acid contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).

8.14 Abiotic Degradation: The rate constant for the vapor-phase reaction of 3-nitrobenzoic acid with photochemically-produced hydroxyl radicals has been estimated as 6.1X10-13 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 26 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 3-Nitrobenzoic acid is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). 3-Nitrobenzoic acid contains chromophores that absorb at wavelengths >290 nm(3) and therefore may be susceptible to direct photolysis by sunlight(SRC).

8.15 Bioconcentration: 7.08|An estimated BCF of 3.2 was calculated for 3-nitrobenzoic acid(SRC), using a log Kow of 1.83(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), provided the compound is not metabolized by the organism(SRC).

8.16 Usage: 3-Nitrobenzoic acid was used to investigated the role of ozone as additional decomposition or finishing reagent in the degradation of o-, m- and p-nitobenzoic acids

8.17 Merck: 14,6588

8.18 BRN: 908644

8.19 Uses: m-Nitrobenzoic Acid is a reagent used in the coupling of allyl acetate to allylic, aliphatic and benzylic alcohols. It is also used as a chemoattractant against Pseudomonas strains.

8.20 Chemical Properties: light yellow crystals

8.21 Synthesis Reference(s): Organic Syntheses, Coll. Vol. 1, p. 391, 1941
The Journal of Organic Chemistry, 46, p. 3056, 1981 DOI: 10.1021/jo00328a013

8.22 General Description: Off white to yellowish-white crystals. Bitter taste. Melts in hot water.

8.23 Air & Water Reactions: Insoluble in water.

8.24 Reactivity Profile: 3-Nitrobenzoic acid is incompatible with strong oxidizers. 3-Nitrobenzoic acid is also incompatible with strong bases. 3-Nitrobenzoic acid may react with cyanides.

8.25 Fire Hazard: Flash point data for 3-Nitrobenzoic acid are not available but 3-Nitrobenzoic acid is probably combustible.

8.26 Purification Methods: Crystallise the acid from *benzene, H2O, EtOH (charcoal), glacial acetic acid or MeOH/H2O. Dry and store it in a vacuum desiccator. The amide has m 143o (from H2O or *C6H6). [Beilstein 9 III 1489, 9 IV 1055.]

8.27 Mobility: The Koc of 3-nitrobenzoic acid is estimated as 240(SRC), using a log Kow of 1.83(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-nitrobenzoic acid is expected to have moderate mobility in soil. The pKa of 3-nitrobenzoic acid is 3.46(4), indicating that this compound will existalmost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

8.28 Volatilization: A pKa of 3.46(1) indicates 3-nitrobenzoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces or moist soil surfaces is not expected to be an important fate process(2). 3-Nitrobenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.71X10-5 mm Hg(SRC), determined from a fragment constant method(3).

8.29 Human Exposure: NIOSH (NOES Survey 1981-1983) has statistically estimated that 4,306 workers (1,034 of these were female) were potentially exposed to 3-nitrobenzoic acid in the US(1). Occupational exposure to 3-nitrobenzoic acid may occur through dermal contact with this compound at workplaces where 3-nitrobenzoic acid is produced or used(SRC).

8.30 Absorption: EXCRETED PRINCIPALLY UNCHANGED, ABOUT 10-20% REDUCED TO THE AMINOBENZOIC ACID AND ACETYLATED.

8.31 Metabolism: The metabolism of the nitrotoluenes was compared in hepatocytes isolated from male Fischer 344 rats. ... Metabolites were separated by reverse phase HPLC and identified by coelution with standards on HPLC, specific enzyme hydrolysis and GC-MS analysis. Metabolites from 3-nitrotoluene were 3-nitrobenzoic acid (56%), 3-nitrobenzyl alcohol (29%) and 3-nitrobenzyl alcohol glucuronide (13%) ... (expressed as percentage of total metabolism).

8.32 First Aid: EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

8.33 Antidote: /SRP:/ 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 if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the 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. /Poisons A and B/|/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poisons A and B/|/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam or lorazepam ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poisons A and B/

8.34 Mesh Entry Terms: 3-nitrobenzoic acid

8.35 Production: Production in the 450-910 ton/yr range in the US (~1984)|Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#5639]

8.36 Manufacturing Info: Benzoic acid, 3-nitro-: ACTIVE|Derivatives: m-Aminobenzoic acid; m-nitrobenzoyl chloride; Sulphur Red 7

9. Computational chemical data

Molecular Weight: 167.1189g/mol
Molecular Formula: C₇H₅NO₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 167.02185764
Monoisotopic Mass: 167.02185764
Complexity: 198
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 83.1
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAiBmAAwyIAQQgCJAiTSSwCCAAAkAgAoiAEAbMoIJjKAlZGAcQBkwAEI2Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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3-Nitrobenzoic acid CAS 121-92-6