bis(4-bromophenyl)methanone

• ChemBase ID: 146796
• Molecular Formular: C13H8Br2O
• Molecular Mass: 340.01002
• Monoisotopic Mass: 337.89418888
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1)Br)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)c1ccc(cc1)Br
• InChI: InChI=1S/C13H8Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
• InChIKey: LFABNOYDEODDFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-bromophenyl)methanone
• IUPAC Traditional name: bis-(4-bromo-phenyl)-methanone
• Synonyms: 4,4′-Dibromobenzophenone; 4,4'-Dibromobenzophenone; 4.4′-二溴二苯甲酮; 4,4'-二溴苯甲酮

Database IDs

• CAS Number: 3988-03-2
• EC Number: 223-632-0
• MDL Number: MFCD00016330
• Beilstein Number: 2049958
• PubChem SID: 24862600; 24850175; 162240988
• PubChem CID: 72868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.970104
• LogD (pH = 7.4): 4.970104
• Log P: 4.970104
• Molar Refractivity: 71.8791 cm^3
• Polarizability: 27.587833 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174 °C(lit.); 172-176°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Grade: PESTANAL®, analytical standard
• Linear Formula: (BrC6H4)2CO

DETAILS

Sigma Aldrich - 166634

Packaging
1 g in glass bottle

Sigma Aldrich - 36601

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH