2-(4-chlorophenyl)cyclopentan-1-one

• ChemBase ID: 279076
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: C1(=O)C(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C1CCCC1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO/c12-9-6-4-8(5-7-9)10-2-1-3-11(10)13/h4-7,10H,1-3H2
• InChIKey: QYRJGCLTALWPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)cyclopentan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)cyclopentan-1-one
• Synonyms: 2-(4-chlorophenyl)cyclopentan-1-one

Database IDs

• MDL Number: MFCD15527064
• PubChem SID: 164334986
• PubChem CID: 13023806

CALCULATED PROPERTIES

• Acid pKa: 16.25856
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3244605
• LogD (pH = 7.4): 3.3244605
• Log P: 3.3244605
• Molar Refractivity: 53.1207 cm^3
• Polarizability: 20.736385 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%