(2-bromophenyl)(phenyl)methanone

• ChemBase ID: 8809
• Molecular Formular: C13H9BrO
• Molecular Mass: 261.11396
• Monoisotopic Mass: 259.98367691
• SMILES: c1(C(=O)c2ccccc2)c(cccc1)Br
• Canonical SMILES: Brc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H
• InChIKey: ABEVIHIQUUXDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)(phenyl)methanone
• IUPAC Traditional name: (2-bromophenyl)(phenyl)methanone
• Synonyms: 2-Bromobenzophenone; (2-Bromophenyl)(phenyl)methanone; (2-Bromophenyl)phenylmethanone; 2-Bromobenzophenone; (2-Bromo-phenyl)-phenyl-methanone; 2-溴苯甲酮

Database IDs

• CAS Number: 13047-06-8
• MDL Number: MFCD00032462
• PubChem SID: 160972116; 24885739
• PubChem CID: 2735534

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: 24.668388 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42°C; 72 - 74°C
• Boiling Point: 345°C
• Flash Point: >110 °C; >230 °F
• Density: 1.4309 g/mL at 25 °C
• Refractive Index: n20/D 1.6254
• Hydrophobicity(logP): 3.859

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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
• TSCA Listed: false
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H9BrO

DETAILS

Sigma Aldrich - 682926

Packaging
1, 5 g in glass bottle