2-chloro-N-(cyclohexylmethyl)acetamide

• ChemBase ID: 117791
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: C(=O)(NCC1CCCCC1)CCl
• Canonical SMILES: ClCC(=O)NCC1CCCCC1
• InChI: InChI=1S/C9H16ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)
• InChIKey: XCBFUXBNWGQTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(cyclohexylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(cyclohexylmethyl)acetamide
• Synonyms: 2-Chloro-N-(cyclohexylmethyl)acetamide; 2-chloro-N-(cyclohexylmethyl)acetamide

Database IDs

• CAS Number: 40914-11-2
• MDL Number: MFCD03147360
• PubChem SID: 162090001
• PubChem CID: 2389989

CALCULATED PROPERTIES

• Acid pKa: 13.498946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8450148
• LogD (pH = 7.4): 1.8450145
• Log P: 1.8450148
• Molar Refractivity: 49.8608 cm^3
• Polarizability: 19.627945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.116

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H16ClNO

DETAILS

Sigma Aldrich - CBR00098

Other Notes
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Legal Information
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