2-chloro-N-cyclohexyl-N-methylacetamide

• ChemBase ID: 57276
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: N(C(=O)CCl)(C1CCCCC1)C
• Canonical SMILES: ClCC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C9H16ClNO/c1-11(9(12)7-10)8-5-3-2-4-6-8/h8H,2-7H2,1H3
• InChIKey: IDPRDGUWSUCLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-methylacetamide
• Synonyms: 2-Chloro-N-cyclohexyl-N-methylacetamide

Database IDs

• CAS Number: 2567-56-8
• MDL Number: MFCD00085689
• PubChem SID: 162062039
• PubChem CID: 1807193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7536782
• LogD (pH = 7.4): 1.7536782
• Log P: 1.7536782
• Molar Refractivity: 50.0267 cm^3
• Polarizability: 19.627949 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.147

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%