4-amino-2-methylbenzoic acid

• ChemBase ID: 67644
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1c(cc(cc1)N)C)O
• Canonical SMILES: Nc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: XRSQZFJLEPBPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylbenzoic acid
• IUPAC Traditional name: 4-amino-2-methylbenzoic acid
• Synonyms: 4-Amino-2-methylbenzoic acid; 4-Amino-2-methylbenzoic acid; 4-氨基-2-甲基苯甲酸

Database IDs

• CAS Number: 2486-75-1
• MDL Number: MFCD06656133
• PubChem SID: 162033379
• PubChem CID: 241632

CALCULATED PROPERTIES

• Acid pKa: 4.6845994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38064265
• LogD (pH = 7.4): -1.3889748
• Log P: 1.1462191
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.568378 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 160-165 °C
• Hydrophobicity(logP): 1.177

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 691437

Packaging
5 g in glass bottle