3-amino-4-methoxybenzoic acid

• ChemBase ID: 85672
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: O=C(c1ccc(c(c1)N)OC)O
• Canonical SMILES: COc1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: FDGAEAYZQQCBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxybenzoic acid
• IUPAC Traditional name: 3-amino-4-methoxybenzoic acid
• Synonyms: 3-Amino-4-methoxybenzoic acid; 5-Carboxy-2-methoxyaniline; 3-Amino-4-methoxybenzoic acid; 3-Amino-p-anisic acid; 3-氨基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 2840-26-8
• EC Number: 220-634-3
• MDL Number: MFCD00002521
• PubChem SID: 24851199; 162072788
• PubChem CID: 17823

CALCULATED PROPERTIES

• Acid pKa: 5.075744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.05955555
• LogD (pH = 7.4): -1.6757988
• Log P: 0.51397103
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.355854 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210 °C(lit.); 208-210°C; 208-210°C; 209 - 210°C
• Hydrophobicity(logP): 1.202

Safety Information

• Storage Warning: Irritant
• RTECS: DG2872000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: ≥98%; 95%; 97%; 98%; 98+%
• Linear Formula: H2NC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 186066

Packaging
10 g in poly bottle