N-(2-chloroacetyl)cyclohexanecarboxamide

• ChemBase ID: 232031
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: C(=O)(NC(=O)CCl)C1CCCCC1
• Canonical SMILES: ClCC(=O)NC(=O)C1CCCCC1
• InChI: InChI=1S/C9H14ClNO2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h7H,1-6H2,(H,11,12,13)
• InChIKey: FHCDCXUGRJRJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)cyclohexanecarboxamide
• Synonyms: Cyclohexanecarboxylic acid (2-chloro-acetyl)-amide

Database IDs

• MDL Number: MFCD03987302
• PubChem SID: 164287941
• PubChem CID: 3538558

CALCULATED PROPERTIES

• Acid pKa: 10.514643
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6091619
• LogD (pH = 7.4): 1.6088364
• Log P: 1.609166
• Molar Refractivity: 49.9872 cm^3
• Polarizability: 19.75331 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 161°C
• Hydrophobicity(logP): 1.356

Product Information

• Purity: 95%