1-(2-bromophenyl)-2-(2-chloro-6-fluorophenyl)ethan-1-one

• ChemBase ID: 277669
• Molecular Formular: C14H9BrClFO
• Molecular Mass: 327.5760632
• Monoisotopic Mass: 325.95093281
• SMILES: c1(CC(=O)c2c(Br)cccc2)c(F)cccc1Cl
• Canonical SMILES: O=C(c1ccccc1Br)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H9BrClFO/c15-11-5-2-1-4-9(11)14(18)8-10-12(16)6-3-7-13(10)17/h1-7H,8H2
• InChIKey: DDQHQIBNWAGSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16215393
• PubChem SID: 164333579
• PubChem CID: 53534956

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8807216
• LogD (pH = 7.4): 4.8798695
• Log P: 4.8807325
• Molar Refractivity: 73.8267 cm^3
• Polarizability: 28.058771 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.101121

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.884

Product Information

• Purity: 95%