3-amino-4-hydroxybenzonitrile

• ChemBase ID: 73857
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: N#Cc1ccc(c(c1)N)O
• Canonical SMILES: N#Cc1ccc(c(c1)N)O
• InChI: InChI=1S/C7H6N2O/c8-4-5-1-2-7(10)6(9)3-5/h1-3,10H,9H2
• InChIKey: ZEWCASRNRWXXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-amino-4-hydroxybenzonitrile
• Synonyms: 3-Amino-4-hydroxybenzonitrile; 5-Cyano-2-hydroxyaniline; 2-Amino-4-cyanophenol; 3-Amino-4-hydroxybenzonitrile

Database IDs

• CAS Number: 14543-43-2
• MDL Number: MFCD00234273
• PubChem SID: 162038776
• PubChem CID: 271258

CALCULATED PROPERTIES

• Acid pKa: 8.609917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6956669
• LogD (pH = 7.4): 0.6709481
• Log P: 0.6968507
• Molar Refractivity: 38.4609 cm^3
• Polarizability: 13.906403 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 151-153°C
• Hydrophobicity(logP): 0.935

Safety Information

• Storage Warning: Air Sensitive; Harmful
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 97%