2-bromo-1-(4-chlorophenyl)-2-phenylethan-1-one

• ChemBase ID: 81411
• Molecular Formular: C14H10BrClO
• Molecular Mass: 309.5856
• Monoisotopic Mass: 307.96035462
• SMILES: O=C(c1ccc(cc1)Cl)C(c1ccccc1)Br
• Canonical SMILES: Clc1ccc(cc1)C(=O)C(c1ccccc1)Br
• InChI: InChI=1S/C14H10BrClO/c15-13(10-4-2-1-3-5-10)14(17)11-6-8-12(16)9-7-11/h1-9,13H
• InChIKey: OBEFSOTWERFWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-chlorophenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-chlorophenyl)-2-phenylethanone
• Synonyms: 2-bromo-1-(4-chlorophenyl)-2-phenylethanone; 2-bromo-1-(4-chlorophenyl)-2-phenylethan-1-one

Database IDs

• CAS Number: 1889-78-7
• MDL Number: MFCD00052201
• PubChem SID: 162068530
• PubChem CID: 2777295

CALCULATED PROPERTIES

• Acid pKa: 14.278708
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7942066
• LogD (pH = 7.4): 4.7942066
• Log P: 4.7942066
• Molar Refractivity: 73.3602 cm^3
• Polarizability: 28.18171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%