4-amino-3-hydroxybenzoic acid

• ChemBase ID: 68683
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(=O)(c1cc(c(cc1)N)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)N
• InChI: InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)
• InChIKey: NFPYJDZQOKCYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxybenzoic acid
• IUPAC Traditional name: 3-hydroxy-4-aminobenzoic acid
• Synonyms: 4-Amino-3-hydroxybenzoic acid; 4-Amino-3-hydroxybenzoic acid; 4-Carboxy-2-hydroxyaniline; 2-Amino-5-carboxyphenol; 4-氨基-3-羟基苯甲酸

Database IDs

• CAS Number: 2374-03-0
• EC Number: 000-000-0
• MDL Number: MFCD00017094
• Beilstein Number: 509859
• PubChem SID: 162034413; 24860651
• PubChem CID: 137566

CALCULATED PROPERTIES

• Acid pKa: 4.5748086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5309937
• LogD (pH = 7.4): -2.2964056
• Log P: 0.318329
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.462745 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 215°C; 211-215 °C(lit.); 211-215°C; ca 215°C dec.
• Hydrophobicity(logP): 0.796

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• 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% (T); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 339598

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 08115

Caution
may discolor to brown on storage