4-amino-3-hydroxybenzonitrile

• ChemBase ID: 294454
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: Nc1c(O)cc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)O)N
• InChI: InChI=1S/C7H6N2O/c8-4-5-1-2-6(9)7(10)3-5/h1-3,10H,9H2
• InChIKey: HKZPOGZBKIWMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxybenzonitrile
• IUPAC Traditional name: 4-amino-3-hydroxybenzonitrile
• Synonyms: 4-Amino-3-hydroxybenzonitrile

Database IDs

• CAS Number: 55586-26-0
• MDL Number: MFCD06657033
• PubChem SID: 180679985
• PubChem CID: 10197719

CALCULATED PROPERTIES

• Acid pKa: 9.187036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6966878
• LogD (pH = 7.4): 0.6898541
• Log P: 0.6968507
• Molar Refractivity: 38.4609 cm^3
• Polarizability: 13.906132 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%