2-hydroxy-2-(4-nitrophenyl)acetonitrile

• ChemBase ID: 286626
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)(c1ccc(C(C#N)O)cc1)[O-]
• Canonical SMILES: OC(c1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C8H6N2O3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H
• InChIKey: OVXMNRYLZWZZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-hydroxy-2-(4-nitrophenyl)acetonitrile
• Synonyms: 2-hydroxy-2-(4-nitrophenyl)acetonitrile

Database IDs

• MDL Number: MFCD22056510
• PubChem SID: 180672157
• PubChem CID: 300352

CALCULATED PROPERTIES

• Acid pKa: 11.581975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89376837
• LogD (pH = 7.4): 0.8937402
• Log P: 0.8937687
• Molar Refractivity: 45.0078 cm^3
• Polarizability: 16.412489 Å^3
• Polar Surface Area: 89.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.332

Product Information

• Purity: 95%