(3-bromophenyl)(4-fluorophenyl)methanone

• ChemBase ID: 144949
• Molecular Formular: C13H8BrFO
• Molecular Mass: 279.1044232
• Monoisotopic Mass: 277.9742551
• SMILES: c1cc(cc(c1)Br)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cccc(c1)Br
• InChI: InChI=1S/C13H8BrFO/c14-11-3-1-2-10(8-11)13(16)9-4-6-12(15)7-5-9/h1-8H
• InChIKey: QLWGPEHYNFONNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)(4-fluorophenyl)methanone
• IUPAC Traditional name: (3-bromophenyl)(4-fluorophenyl)methanone
• Synonyms: 3-Bromo-4′-fluorobenzophenone; 3-溴-4′-氟二苯甲酮

Database IDs

• CAS Number: 46698-24-2
• MDL Number: MFCD00672034
• PubChem SID: 24879120; 162239161
• PubChem CID: 3650193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3440533
• LogD (pH = 7.4): 4.3440533
• Log P: 4.3440533
• Molar Refractivity: 64.4727 cm^3
• Polarizability: 24.425985 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: BrC6H4COC6H4F

DETAILS

Sigma Aldrich - 550493

Packaging
1 g in glass bottle