2-chloro-N-(4-cyanophenyl)propanamide

• ChemBase ID: 233623
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: C(=O)(Nc1ccc(C#N)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C#N)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-7(11)10(14)13-9-4-2-8(6-12)3-5-9/h2-5,7H,1H3,(H,13,14)
• InChIKey: YJKWYWDSLSGVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-cyanophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-cyanophenyl)propanamide
• Synonyms: 2-chloro-N-(4-cyanophenyl)propanamide

Database IDs

• CAS Number: 40781-36-0
• MDL Number: MFCD04626519
• PubChem SID: 164289533
• PubChem CID: 3792689

CALCULATED PROPERTIES

• Acid pKa: 13.095207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1731603
• LogD (pH = 7.4): 2.1731596
• Log P: 2.1731603
• Molar Refractivity: 55.8897 cm^3
• Polarizability: 20.724321 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.334

Product Information

• Purity: 95%