2-chlorocycloheptan-1-one

• ChemBase ID: 108804
• Molecular Formular: C7H11ClO
• Molecular Mass: 146.61464
• Monoisotopic Mass: 146.04984265
• SMILES: ClC1CCCCCC1=O
• Canonical SMILES: ClC1CCCCCC1=O
• InChI: InChI=1S/C7H11ClO/c8-6-4-2-1-3-5-7(6)9/h6H,1-5H2
• InChIKey: SDSZGDVXUFWFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocycloheptan-1-one
• IUPAC Traditional name: cycloheptanone, 2-chloro-
• Synonyms: 2-CHLOROCYCLOHEPTANONE

Database IDs

• CAS Number: 766-66-5
• MDL Number: MFCD00041033
• PubChem SID: 162094191
• PubChem CID: 13012

CALCULATED PROPERTIES

• Acid pKa: 17.842384
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4162889
• LogD (pH = 7.4): 2.4162889
• Log P: 2.4162889
• Molar Refractivity: 37.3916 cm^3
• Polarizability: 14.810885 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05208788

MP Biomedicals Rare Chemical collection