(3-bromophenyl)(phenyl)methanone

• ChemBase ID: 141698
• Molecular Formular: C13H9BrO
• Molecular Mass: 261.11396
• Monoisotopic Mass: 259.98367691
• SMILES: c1ccc(cc1)C(=O)c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H
• InChIKey: XNUMUNIJQMSNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)(phenyl)methanone
• IUPAC Traditional name: 3-bromophenyl phenyl ketone
• Synonyms: 3-Bromobenzophenone; 3-Bromobenzophenone; 3-Brombenzophenone; 3-溴苯甲酮

Database IDs

• CAS Number: 1016-77-9
• EC Number: 213-808-5
• MDL Number: MFCD00672015
• PubChem SID: 24873916; 162235932
• PubChem CID: 70548

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: 24.665798 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.5-77.5 °C(lit.); 74-78°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%
• Linear Formula: BrC6H4COC6H5

DETAILS

Sigma Aldrich - 519561

Packaging
1, 5 g in glass bottle