3-Aminobenzoic Acid

HCID 7419CAS 99-05-8
Substructure searchFind similar structures

Basic information

Standard SMILES
Nc1cccc(C(=O)O)c1
InChIKey
XFDUHJPVQKIXHO-UHFFFAOYSA-N
Molecular formula
C7H7NO2
Average molar mass
137.14 g/mol
Monoisotopic mass
137.04767847

Names & identifiers

Preferred name
3-Aminobenzoic Acid
IUPAC
3-aminobenzoic acid
English name
3-Aminobenzoic acid
Molecular formula
C7H7NO2
Molecular weight
137.14

Names & synonyms

3-AMINOBENZOIC ACID99-05-8m-Aminobenzoic acidm-CarboxyanilineBenzoic acid, 3-amino-3-CarboxyanilineMABAG2X3B3O37UNSC-15012DTXSID3059183CHEBI:42682meta-aminobenzoic acid
Show more names
3-aminobenzoicMETA AMINO BENZOIC ACID3-Abz-OHH-3-ABZ-OHH-M-ABZ-OHBenzaminicacid
RefChem:92961DTXCID8049092202-724-4Benzoic acid, m-amino-Aniline-3-carboxylic acidMFCD00007795Mesalazine EP Impurity Dm-Aminobenzoesaeure

Database identifiers

CAS
99-05-8
PubChem CID
7419
DTXSID
DTXSID3059183
ChEMBL
CHEMBL307782
ChEBI
CHEBI:42682
UNII
G2X3B3O37U
EC Number
202-724-4
Nikkaji
J43.331D

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
63.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

LogP0.65
Solubility · 2 items

5.9 mg/mL at 15 °C

>20.6 [ug/mL] (The mean of the results at pH 7.4)

Melting Point173 °C
Vapor Pressure0.000278 [mmHg]
Physical Description · 2 items

Solid; [Merck Index]

Solid

Ionization Efficiency · 6 items

Positive

3.25

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Melting point
178 · 178-180 °C(lit.)
Boiling point
251.96 °C · 251.96°C (rough estimate)
Density
1 · 1,51 g/cm3
refractive index
1.5323 · 1.5323 (estimate)
Flash point
150 °C · 150 °C
storage temp.
Keep in dark place,Inert atmosphere,Room temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (78.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 3 items

Chemical: Benzoic acid, 3-amino-

Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177

Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; May induce methemoglobinemia; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (78.8%)；Skin Irrit. 2 (98.1%)；Eye Irrit. 2 (98.1%)；STOT SE 3 (96.2%)

Toxicology

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Regulatory information

Regulatory Information · 3 items

Chemical: Benzoic acid, 3-amino-

Status: Active Update: 07-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22177

Benzoic acid, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk
2
tsca
TSCA listed
rtecs
DG1225000
hs_code
29224995
risk_code
22-36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-amino-: ACTIVE
Applications · 3 items

Uses3-Aminobenzoic acid is used as an intermediate for dyes, pesticides and other organic synthesis.

UsesIt finds its application as crystalline Intermediate for azo dyes, pharmaceuticals, and X-ray contrast media.

General Description3-Aminobenzoic acid, popularly known as Mesalazine Impurity E, is a related compound of anti-inflammatory agent Mesalazine. Mesalazine belongs to a group of drugs referred to as aminosalicylates and is generally used in the treatment of inflammatory bowel disease.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.

Preparation methods

Preparation3-Aminobenzoic acid is prepared by the reduction of 3-nitrobenzoic acid and used in dye syntheses. Its derivative N,N-dimethyl-3- aminobenzoic acid is also used in the production of dyes.

Upstream & downstream products

Downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京海步医药科技有限公司67886402 15600038801 · [email protected]

Additional notes

DefinitionChEBI: 3-aminobenzoic acid is an aminobenzoic acid carrying an amino group at position 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.

Related reactions

220 records
New reaction record

Linked notes

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