2-chloro-N-[4-(cyanomethyl)phenyl]acetamide

• ChemBase ID: 249354
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N#CCc1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)CC#N
• InChI: InChI=1S/C10H9ClN2O/c11-7-10(14)13-9-3-1-8(2-4-9)5-6-12/h1-4H,5,7H2,(H,13,14)
• InChIKey: PZQDQLNOJDDHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(cyanomethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(cyanomethyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-(cyanomethyl)phenyl]acetamide

Database IDs

• CAS Number: 90772-87-5
• MDL Number: MFCD04321299
• PubChem SID: 164305264
• PubChem CID: 4962306

CALCULATED PROPERTIES

• Acid pKa: 13.384437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4439971
• LogD (pH = 7.4): 1.4439967
• Log P: 1.4439971
• Molar Refractivity: 55.9611 cm^3
• Polarizability: 20.578987 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%