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

• ChemBase ID: 287215
• Molecular Formular: C11H10BrFO
• Molecular Mass: 257.0989032
• Monoisotopic Mass: 255.98990516
• SMILES: Fc1ccccc1C(Br)C(=O)C1CC1
• Canonical SMILES: O=C(C(c1ccccc1F)Br)C1CC1
• InChI: InChI=1S/C11H10BrFO/c12-10(11(14)7-5-6-7)8-3-1-2-4-9(8)13/h1-4,7,10H,5-6H2
• InChIKey: LMCZCCDXOZGIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-cyclopropyl-2-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-cyclopropyl-2-(2-fluorophenyl)ethanone
• Synonyms: 2-Bromo-2-(2-fluorophenyl)-1-cyclopropylethanone; 2-Bromo-1-cyclopropyl-2-(2-fluoro-phenyl)-ethanone

Database IDs

• CAS Number: 204205-33-4
• PubChem SID: 180672746
• PubChem CID: 23435871

CALCULATED PROPERTIES

• Acid pKa: 12.819992
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6880465
• LogD (pH = 7.4): 3.6880448
• Log P: 3.6880465
• Molar Refractivity: 55.905 cm^3
• Polarizability: 21.34944 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%