1-[2-(2-chlorophenyl)cyclopropyl]ethan-1-one

• ChemBase ID: 261141
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: C1(C(C1)C(=O)C)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)C1CC1c1ccccc1Cl
• InChI: InChI=1S/C11H11ClO/c1-7(13)9-6-10(9)8-4-2-3-5-11(8)12/h2-5,9-10H,6H2,1H3
• InChIKey: OYMIQOBSMFWIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenyl)cyclopropyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-chlorophenyl)cyclopropyl]ethanone
• Synonyms: 1-[2-(2-chlorophenyl)cyclopropyl]ethan-1-one

Database IDs

• MDL Number: MFCD11203789
• PubChem SID: 164317051
• PubChem CID: 43150250

CALCULATED PROPERTIES

• Acid pKa: 19.379478
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9109437
• LogD (pH = 7.4): 2.9109437
• Log P: 2.9109437
• Molar Refractivity: 53.0424 cm^3
• Polarizability: 20.74056 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%