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

• ChemBase ID: 10654
• Molecular Formular: C14H11BrO
• Molecular Mass: 275.14054
• Monoisotopic Mass: 273.99932697
• SMILES: O=C(c1ccccc1)c1cccc(c1)CBr
• Canonical SMILES: BrCc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2
• InChIKey: SZJQXQICJDHRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(bromomethyl)phenyl](phenyl)methanone
• IUPAC Traditional name: [3-(bromomethyl)phenyl](phenyl)methanone
• Synonyms: [3-(Bromomethyl)phenyl]phenylmethanone; 3-(Bromomethyl)benzophenone; 3-Benzoylbenzyl bromide

Database IDs

• CAS Number: 22071-24-5
• MDL Number: MFCD00044727
• PubChem SID: 160973961
• PubChem CID: 89586

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: 26.400024 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 67°C
• Boiling Point: 128°C/4mm

Safety Information

• Storage Warning: LACHRYMATOR, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%