2-chloro-1-cyclohexylethan-1-one

• ChemBase ID: 244377
• Molecular Formular: C8H13ClO
• Molecular Mass: 160.64122
• Monoisotopic Mass: 160.06549272
• SMILES: C(=O)(C1CCCCC1)CCl
• Canonical SMILES: ClCC(=O)C1CCCCC1
• InChI: InChI=1S/C8H13ClO/c9-6-8(10)7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: XQRGPXLSPCQVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-cyclohexylethan-1-one
• IUPAC Traditional name: 2-chloro-1-cyclohexylethanone
• Synonyms: 2-chloro-1-cyclohexylethan-1-one

Database IDs

• MDL Number: MFCD11934456
• PubChem SID: 164300287
• PubChem CID: 12466586

CALCULATED PROPERTIES

• Acid pKa: 16.805798
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7571259
• LogD (pH = 7.4): 2.7571259
• Log P: 2.7571259
• Molar Refractivity: 42.1502 cm^3
• Polarizability: 16.64238 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%