1-bromo-3-(difluoromethoxy)-5-fluorobenzene

• ChemBase ID: 291310
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: Fc1cc(OC(F)F)cc(Br)c1
• Canonical SMILES: FC(Oc1cc(F)cc(c1)Br)F
• InChI: InChI=1S/C7H4BrF3O/c8-4-1-5(9)3-6(2-4)12-7(10)11/h1-3,7H
• InChIKey: TVMFSEYOFZQZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(difluoromethoxy)-5-fluorobenzene
• IUPAC Traditional name: 1-bromo-3-(difluoromethoxy)-5-fluorobenzene
• Synonyms: 1-Bromo-3-(difluoromethoxy)-5-fluorobenzene

Database IDs

• CAS Number: 433939-28-7
• MDL Number: MFCD18390899
• PubChem SID: 180676841
• PubChem CID: 21904622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6537874
• LogD (pH = 7.4): 3.6537874
• Log P: 3.6537874
• Molar Refractivity: 40.3693 cm^3
• Polarizability: 15.439507 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%