[4-(bromomethyl)phenyl](phenyl)methanone

• ChemBase ID: 146696
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: c1ccc(cc1)C(=O)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H11BrO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: RYULULVJWLRDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(bromomethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [4-(bromomethyl)phenyl](phenyl)methanone
• Synonyms: 4-(Bromomethyl)benzophenone; 4-Bromomethylbenzophenone; [4-(bromomethyl)phenyl](phenyl)methanone; (4-(Bromomethyl)phenyl)(phenyl)methanone; 4-(溴甲基)二苯甲酮

Database IDs

• CAS Number: 32752-54-8
• EC Number: 251-197-7
• MDL Number: MFCD00092076
• PubChem SID: 162240888
• PubChem CID: 122951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.205336
• LogD (pH = 7.4): 4.205336
• Log P: 4.205336
• Molar Refractivity: 69.4839 cm^3
• Polarizability: 26.399986 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112°C; 109-112 °C(lit.)
• Hydrophobicity(logP): 3.962

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Linear Formula: BrCH2C6H4C(O)C6H5

DETAILS

Sigma Aldrich - 449385

Packaging
5 g in glass bottle