2-bromo-1-(difluoromethoxy)-4-fluorobenzene

• ChemBase ID: 247540
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: c1(c(cc(cc1)F)Br)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1Br)F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-3-4(9)1-2-6(5)12-7(10)11/h1-3,7H
• InChIKey: OQANLAKJTFXSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(difluoromethoxy)-4-fluorobenzene
• IUPAC Traditional name: 2-bromo-1-(difluoromethoxy)-4-fluorobenzene
• Synonyms: 2-bromo-1-(difluoromethoxy)-4-fluorobenzene

Database IDs

• MDL Number: MFCD09935620
• PubChem SID: 164303450
• PubChem CID: 24696917

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: 15.445403 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.472

Product Information

• Purity: 95%