1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]ethan-1-one

• ChemBase ID: 261142
• Molecular Formular: C11H10ClFO
• Molecular Mass: 212.6479032
• Monoisotopic Mass: 212.04042084
• SMILES: C1(C(C1)C(=O)C)c1c(F)cccc1Cl
• Canonical SMILES: CC(=O)C1CC1c1c(F)cccc1Cl
• InChI: InChI=1S/C11H10ClFO/c1-6(14)7-5-8(7)11-9(12)3-2-4-10(11)13/h2-4,7-8H,5H2,1H3
• InChIKey: SHJJUGZHYIBTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]ethanone
• Synonyms: 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]ethan-1-one

Database IDs

• MDL Number: MFCD11203788
• PubChem SID: 164317052
• PubChem CID: 43150247

CALCULATED PROPERTIES

• Acid pKa: 19.260983
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0536456
• LogD (pH = 7.4): 3.0536456
• Log P: 3.0536456
• Molar Refractivity: 53.2588 cm^3
• Polarizability: 20.45365 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): 2.79

Product Information

• Purity: 95%