2-bromo-1-(2-bromophenyl)ethan-1-one

• ChemBase ID: 92982
• Molecular Formular: C8H6Br2O
• Molecular Mass: 277.94064
• Monoisotopic Mass: 275.87853881
• SMILES: Brc1c(cccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccccc1Br
• InChI: InChI=1S/C8H6Br2O/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
• InChIKey: LAXPJIJQTHJGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-bromophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-bromophenyl)ethanone
• Synonyms: 2-Bromo-1-(2-bromophenyl)ethan-1-one; 2-Bromo-1-(2-bromophenyl)ethanone; 2-Bromo-1-(2-bromophenyl)ethan-1-one; 2,2'-Dibromoacetophenone; 2-Bromophenacyl bromide 90%; 2-Bromo-1-(2-bromo-phenyl)-ethanone

Database IDs

• CAS Number: 49851-55-0
• MDL Number: MFCD00044660
• PubChem SID: 162079680
• PubChem CID: 2737522

CALCULATED PROPERTIES

• Acid pKa: 15.091858
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.022485
• LogD (pH = 7.4): 3.022485
• Log P: 3.022485
• Molar Refractivity: 51.8203 cm^3
• Polarizability: 19.847029 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Boiling Point: 90-92°C/0.02mm
• Hydrophobicity(logP): 2.513

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 95%; 95+%