2,3-dibromo-1,3-diphenylpropan-1-one

• ChemBase ID: 42044
• Molecular Formular: C15H12Br2O
• Molecular Mass: 368.06318
• Monoisotopic Mass: 365.925489
• SMILES: C(C(=O)c1ccccc1)(C(c1ccccc1)Br)Br
• Canonical SMILES: BrC(C(C(=O)c1ccccc1)Br)c1ccccc1
• InChI: InChI=1S/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H
• InChIKey: LYAGBKGGYRLVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1,3-diphenylpropan-1-one
• IUPAC Traditional name: 2,3-dibromo-1,3-diphenylpropan-1-one
• Synonyms: 2,3-Dibromo-1,3-diphenyl-1-propanone; 2,3-dibromo-1,3-diphenylpropan-1-one; BENZALACETOPHENONE DIBROMIDE

Database IDs

• CAS Number: 611-91-6
• MDL Number: MFCD00017861
• PubChem SID: 162046807
• PubChem CID: 95342

CALCULATED PROPERTIES

• Acid pKa: 14.984343
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.099914
• LogD (pH = 7.4): 5.099914
• Log P: 5.099914
• Molar Refractivity: 80.5524 cm^3
• Polarizability: 30.88965 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 05221647

MP Biomedicals Rare Chemical collection