3-chloro-N-cyclohexylpropanamide

• ChemBase ID: 60554
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: C(=O)(NC1CCCCC1)CCCl
• Canonical SMILES: ClCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C9H16ClNO/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)
• InChIKey: GPYXZWPPJXPZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-chloro-N-cyclohexylpropanamide
• Synonyms: 3-Chloro-N-cyclohexylpropanamide

Database IDs

• CAS Number: 61872-76-2
• MDL Number: MFCD02285967
• PubChem SID: 162026295
• PubChem CID: 5054395

CALCULATED PROPERTIES

• Acid pKa: 14.348095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7670147
• LogD (pH = 7.4): 1.7670147
• Log P: 1.7670149
• Molar Refractivity: 49.8294 cm^3
• Polarizability: 19.62536 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%