2-chloro-1-cyclopropyl-2-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 290198
• Molecular Formular: C11H10ClFO
• Molecular Mass: 212.6479032
• Monoisotopic Mass: 212.04042084
• SMILES: Fc1ccccc1C(Cl)C(=O)C1CC1
• Canonical SMILES: O=C(C(c1ccccc1F)Cl)C1CC1
• InChI: InChI=1S/C11H10ClFO/c12-10(11(14)7-5-6-7)8-3-1-2-4-9(8)13/h1-4,7,10H,5-6H2
• InChIKey: PUSSGWBQJBLHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 178688-43-2
• PubChem SID: 180675729
• PubChem CID: 44472569

CALCULATED PROPERTIES

• Acid pKa: 12.620542
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.502551
• LogD (pH = 7.4): 3.5025485
• Log P: 3.502551
• Molar Refractivity: 52.9215 cm^3
• Polarizability: 20.404057 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%