3-aminobenzene-1,2-diol

• ChemBase ID: 50951
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(c(N)cccc1O)O
• Canonical SMILES: Oc1c(N)cccc1O
• InChI: InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2
• InChIKey: MGBKJKDRMRAZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1,2-diol
• IUPAC Traditional name: 3-aminobenzene-1,2-diol
• Synonyms: 3-Aminobenzene-1,2-diol; 3-Amino-1,2-benzenediol

Database IDs

• CAS Number: 20734-66-1
• MDL Number: MFCD14584779
• PubChem SID: 162055714
• PubChem CID: 189460

CALCULATED PROPERTIES

• Acid pKa: 9.857317
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5196927
• LogD (pH = 7.4): 0.53544617
• Log P: 0.53718925
• Molar Refractivity: 34.7202 cm^3
• Polarizability: 12.69408 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%