1-[2-(4-bromo-2-fluorophenyl)cyclopropyl]ethan-1-one

• ChemBase ID: 263504
• Molecular Formular: C11H10BrFO
• Molecular Mass: 257.0989032
• Monoisotopic Mass: 255.98990516
• SMILES: C1(C(C1)C(=O)C)c1c(cc(cc1)Br)F
• Canonical SMILES: CC(=O)C1CC1c1ccc(cc1F)Br
• InChI: InChI=1S/C11H10BrFO/c1-6(14)9-5-10(9)8-3-2-7(12)4-11(8)13/h2-4,9-10H,5H2,1H3
• InChIKey: KNDYUKZBVLJVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromo-2-fluorophenyl)cyclopropyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-bromo-2-fluorophenyl)cyclopropyl]ethanone
• Synonyms: 1-[2-(4-bromo-2-fluorophenyl)cyclopropyl]ethan-1-one

Database IDs

• MDL Number: MFCD11651711
• PubChem SID: 164319414
• PubChem CID: 43364567

CALCULATED PROPERTIES

• Acid pKa: 19.328209
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2183537
• LogD (pH = 7.4): 3.2183537
• Log P: 3.2183537
• Molar Refractivity: 56.0768 cm^3
• Polarizability: 21.43344 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.94

Product Information

• Purity: 95%