1-[4-(2-chlorocyclopropyl)phenyl]ethan-1-one

• ChemBase ID: 84902
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: O=C(c1ccc(cc1)C1CC1Cl)C
• Canonical SMILES: ClC1CC1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H11ClO/c1-7(13)8-2-4-9(5-3-8)10-6-11(10)12/h2-5,10-11H,6H2,1H3
• InChIKey: RTQFNKZPZXAHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorocyclopropyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-chlorocyclopropyl)phenyl]ethanone
• Synonyms: 1-[4-(2-chlorocyclopropyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00208359
• PubChem SID: 162072018
• PubChem CID: 2794978

CALCULATED PROPERTIES

• Acid pKa: 16.180622
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3580036
• LogD (pH = 7.4): 2.3580036
• Log P: 2.3580036
• Molar Refractivity: 53.4929 cm^3
• Polarizability: 20.594952 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true