2-chloro-N-(cyanomethyl)-N-phenylacetamide

• ChemBase ID: 236545
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N(C(=O)CCl)(c1ccccc1)CC#N
• Canonical SMILES: ClCC(=O)N(c1ccccc1)CC#N
• InChI: InChI=1S/C10H9ClN2O/c11-8-10(14)13(7-6-12)9-4-2-1-3-5-9/h1-5H,7-8H2
• InChIKey: FOGRDENMFKZPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyanomethyl)-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(cyanomethyl)-N-phenylacetamide
• Synonyms: 2-chloro-N-(cyanomethyl)-N-phenylacetamide

Database IDs

• MDL Number: MFCD06358051
• PubChem SID: 164292455
• PubChem CID: 2513469

CALCULATED PROPERTIES

• Acid pKa: 16.68762
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1482983
• LogD (pH = 7.4): 1.1482983
• Log P: 1.1482983
• Molar Refractivity: 53.854 cm^3
• Polarizability: 20.582047 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%