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

• ChemBase ID: 36809
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1ccc(c(c1)F)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C9H7FN2O/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
• InChIKey: RDAXFILTEIFLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00807116
• PubChem SID: 161000116
• PubChem CID: 706147

CALCULATED PROPERTIES

• Acid pKa: 9.0305605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3037076
• LogD (pH = 7.4): 1.2937957
• Log P: 1.3038354
• Molar Refractivity: 46.4608 cm^3
• Polarizability: 16.61932 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.234

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%