3-(4-chlorophenyl)cyclobutan-1-one

• ChemBase ID: 91378
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: Clc1ccc(cc1)C1CC(=O)C1
• Canonical SMILES: O=C1CC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO/c11-9-3-1-7(2-4-9)8-5-10(12)6-8/h1-4,8H,5-6H2
• InChIKey: QXGIEYARHGBPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)cyclobutan-1-one
• Synonyms: 3-(4-Chlorophenyl)-cyclobutane-1-one; 3-(4-chlorophenyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD04038980
• PubChem SID: 162078077
• PubChem CID: 4589694

CALCULATED PROPERTIES

• Acid pKa: 19.450897
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6239247
• LogD (pH = 7.4): 2.6239247
• Log P: 2.6239247
• Molar Refractivity: 48.4938 cm^3
• Polarizability: 18.897884 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.018

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%