2-bromo-1-[4-(4-bromophenyl)phenyl]ethan-1-one

• ChemBase ID: 233398
• Molecular Formular: C14H10Br2O
• Molecular Mass: 354.0366
• Monoisotopic Mass: 351.90983894
• SMILES: C(=O)(c1ccc(c2ccc(cc2)Br)cc1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H10Br2O/c15-9-14(17)12-3-1-10(2-4-12)11-5-7-13(16)8-6-11/h1-8H,9H2
• InChIKey: MHUAWTIXPZEHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(4-bromophenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(4-bromophenyl)phenyl]ethanone
• Synonyms: 2-bromo-1-(4'-bromo-1,1'-biphenyl-4-yl)ethanone

Database IDs

• CAS Number: 94512-73-9
• MDL Number: MFCD01837873
• PubChem SID: 164289308
• PubChem CID: 3274748

CALCULATED PROPERTIES

• Acid pKa: 15.494883
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.66971
• LogD (pH = 7.4): 4.66971
• Log P: 4.66971
• Molar Refractivity: 76.9565 cm^3
• Polarizability: 30.398552 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 4.6

Product Information

• Purity: 95%