3-aminobenzoic acid

• ChemBase ID: 1819
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: Nc1cccc(c1)C(=O)O
• Canonical SMILES: Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
• InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzoic acid
• IUPAC Traditional name: gabaculine
• Synonyms: meta-Aminobenzoic acid; m-Aminobenzoic acid; 3-carboxyaniline; m-carboxyaniline; MABA; 3-Aminobenzoic acid; m-AMINOBENZOIC ACID; Gabaculine; 3-Aminobenzoic acid; 3-Aminobenzoic acid; 3-氨基苯甲酸

Database IDs

• CAS Number: 87980-11-8; 99-05-8
• EC Number: 202-724-4
• MDL Number: MFCD00007795
• Beilstein Number: 471603
• Merck Index: 14421
• PubChem SID: 160965274; 24847793; 24845983; 46506914
• PubChem CID: 7419
• CHEBI ID: 42682
• CHEMBL: 307782
• Chemspider ID: 7141
• DrugBank ID: DB02054
• Wikipedia Title: 3-Aminobenzoic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8108335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011864637
• LogD (pH = 7.4): -1.780508
• Log P: 0.63081527
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 13.808975 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -1.33
• Solubility (Water): 6.36e+00 g/l

PROPERTIES

Physical Property

• Apperance: White to yellowish-red crystalline powder
• Melting Point: 172-179°C; 172-180°C; 174-178 °C; 178-180 °C(lit.); 178-180°C; 178-80 °C
• Flash Point: 150 °C; 150°C; 302 °F
• Density: 1.506; 1.51

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: DG1225000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H4CO2H

DETAILS

MP Biomedicals - 02103208

Crystalline
Intermediate for azo dyes, pharmaceuticals, and X-ray contrast media.

MP Biomedicals - 05207461

MP Biomedicals Rare Chemical collection

DrugBank - DB02054

Drug information: experimental

Sigma Aldrich - 127671

Packaging
25, 100, 500 g in glass bottle