3-amino-4-hydroxybenzoic acid

• ChemBase ID: 10646
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1c(c(cc(c1)C(=O)O)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
• InChIKey: MRBKRZAPGUCWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxybenzoic acid
• IUPAC Traditional name: cheetan
• Synonyms: 3-Amino-4-hydroxybenzoic acid; 2-Amino-4-carboxyphenol; 5-Carboxy-2-hydroxyaniline; 3-Amino-4-hydroxybenzoic acid 97%; 3-Amino-4-hydroxybenzoic acid; 3-氨基-4-羟基苯甲酸

Database IDs

• CAS Number: 1571-72-8
• EC Number: 216-390-2
• MDL Number: MFCD00007697
• Beilstein Number: 972238
• PubChem SID: 160973953; 24857208
• PubChem CID: 65083

CALCULATED PROPERTIES

• Acid pKa: 5.09191
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.077799976
• LogD (pH = 7.4): -1.8097128
• Log P: 0.35456288
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.462931 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 °C (dec.)(lit.); 208(dec.)°C; ca 200°C dec.; ca 208°C(dec)

Safety Information

• Storage Warning: Harmful/Air Sensitive/Light Sensitive; IRRITANT, AIR SENSITIVE, LIGHT SENSITIVE; Light Sensitive
• 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: ≥95.0% (T); 97%
• Grade: purum
• Linear Formula: H2NC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 289647

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 08110

Caution
may discolor to brown on storage