4-amino-3-methylbenzoic acid

• ChemBase ID: 10609
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1c(c(cc(c1)C(=O)O)C)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: NHFKECPTBZZFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methylbenzoic acid
• IUPAC Traditional name: 4-amino-M-toluic acid
• Synonyms: 4-Amino-3-methylbenzoic acid; 4-Amino-m-toluic acid; 4-Amino-3-methylbenzoic acid; 4-Carboxy-2-methylaniline; 2-Amino-5-carboxytoluene; 4-Amino-3-methylbenzoic acid 98%; 4-氨基-3-甲基苯甲酸

Database IDs

• CAS Number: 2486-70-6
• EC Number: 219-629-9
• MDL Number: MFCD00007736
• Beilstein Number: 2802615
• PubChem SID: 160973916; 24891076
• PubChem CID: 75598

CALCULATED PROPERTIES

• Acid pKa: 4.764424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48758218
• LogD (pH = 7.4): -1.28634
• Log P: 1.3153242
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.567325 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 169-171 °C(lit.); 169-171°C; 169-171°C
• Hydrophobicity(logP): 1.427

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: 95%; 97%; 98%
• Linear Formula: H2NC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - A63007

Packaging
1, 10 g in glass bottle