bis(2-bromophenyl)methanone

• ChemBase ID: 140564
• Molecular Formular: C13H8Br2O
• Molecular Mass: 340.01002
• Monoisotopic Mass: 337.89418888
• SMILES: c1ccc(c(c1)C(=O)c1ccccc1Br)Br
• Canonical SMILES: Brc1ccccc1C(=O)c1ccccc1Br
• InChI: InChI=1S/C13H8Br2O/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H
• InChIKey: JCVYQVHAGOZGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-bromophenyl)methanone
• IUPAC Traditional name: bis(2-bromophenyl)methanone
• Synonyms: Bis(2-bromophenyl)methanone; 2,2′-Dibromobenzophenone; 二(2-溴苯基)甲酮; 2,2′-二溴二苯甲酮

Database IDs

• CAS Number: 25187-01-3
• MDL Number: MFCD09750460
• PubChem SID: 24885740; 162234808
• PubChem CID: 10449890

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: 27.593071 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-87 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H8Br2O

DETAILS

Sigma Aldrich - 682934

Packaging
1 g in glass bottle