(4-bromophenyl)(phenyl)methanone

• ChemBase ID: 108929
• Molecular Formular: C13H9BrO
• Molecular Mass: 261.11396
• Monoisotopic Mass: 259.98367691
• SMILES: Brc1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
• InChIKey: KEOLYBMGRQYQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)(phenyl)methanone
• IUPAC Traditional name: (4-bromophenyl)(phenyl)methanone
• Synonyms: p-BROMOBENZOPHENONE; 4-Bromobenzophenone; (4-Bromophenyl)(phenyl)methanone; 4-溴苯甲酮

Database IDs

• CAS Number: 90-90-4
• EC Number: 202-024-9
• MDL Number: MFCD00000103
• Beilstein Number: 1910182
• PubChem SID: 24891869; 162094714
• PubChem CID: 7030

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2013516
• LogD (pH = 7.4): 4.2013516
• Log P: 4.2013516
• Molar Refractivity: 64.2563 cm^3
• Polarizability: 24.665607 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C; 79-84 °C(lit.)
• Boiling Point: 350 °C(lit.); 350°C

Safety Information

• RTECS: DJ0350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4COC6H5

DETAILS

MP Biomedicals - 05209261

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B58601

Packaging
25, 100 g in poly bottle