2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide

• ChemBase ID: 233393
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: N(C(=O)CCl)(c1ccc(cc1)C)CCC#N
• Canonical SMILES: N#CCCN(c1ccc(cc1)C)C(=O)CCl
• InChI: InChI=1S/C12H13ClN2O/c1-10-3-5-11(6-4-10)15(8-2-7-14)12(16)9-13/h3-6H,2,8-9H2,1H3
• InChIKey: STVBTIWAWNNCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD02172206
• PubChem SID: 164289303
• PubChem CID: 2394008

CALCULATED PROPERTIES

• Acid pKa: 16.78642
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8987323
• LogD (pH = 7.4): 1.8987323
• Log P: 1.8987323
• Molar Refractivity: 63.5946 cm^3
• Polarizability: 24.174349 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%