4-amino-2-hydroxybenzonitrile

• ChemBase ID: 804028
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c(cc(cc1)N)O)C#N
• Canonical SMILES: N#Cc1ccc(cc1O)N
• InChI: InChI=1S/C7H6N2O/c8-4-5-1-2-6(9)3-7(5)10/h1-3,10H,9H2
• InChIKey: JSZNEHKRXXALJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-hydroxybenzonitrile
• IUPAC Traditional name: 4-amino-2-hydroxybenzonitrile
• Synonyms: 4-AMINO-2-HYDROXYBENZONITRILE

Database IDs

• CAS Number: 67608-58-6

CALCULATED PROPERTIES

• Acid pKa: 8.303394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6961465
• LogD (pH = 7.4): 0.64611304
• Log P: 0.6968507
• Molar Refractivity: 38.4609 cm^3
• Polarizability: 13.907146 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%