2-cyano-N-(4-fluorophenyl)acetamide

• ChemBase ID: 36896
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1cc(ccc1F)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H7FN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
• InChIKey: GZWVZXOFWQGSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(4-fluorophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(4-fluorophenyl)acetamide
• Synonyms: 2-Cyano-N-(4-fluorophenyl)acetamide; 2-Cyano-N-(4-fluoro-phenyl)-acetamide

Database IDs

• CAS Number: 1735-88-2
• MDL Number: MFCD00276110
• PubChem SID: 161000203
• PubChem CID: 693148

CALCULATED PROPERTIES

• Acid pKa: 9.05355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3037142
• LogD (pH = 7.4): 1.2943068
• Log P: 1.3038354
• Molar Refractivity: 46.4608 cm^3
• Polarizability: 16.618387 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 64°C
• Hydrophobicity(logP): 0.834

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%