5-bromo-2-(difluoromethoxy)-1,3-difluorobenzene

• ChemBase ID: 291309
• Molecular Formular: C7H3BrF4O
• Molecular Mass: 258.9957328
• Monoisotopic Mass: 257.9303396
• SMILES: Fc1c(OC(F)F)c(F)cc(Br)c1
• Canonical SMILES: FC(Oc1c(F)cc(cc1F)Br)F
• InChI: InChI=1S/C7H3BrF4O/c8-3-1-4(9)6(5(10)2-3)13-7(11)12/h1-2,7H
• InChIKey: ZZIBINAQRAEVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethoxy)-1,3-difluorobenzene
• IUPAC Traditional name: 5-bromo-2-(difluoromethoxy)-1,3-difluorobenzene
• Synonyms: 5-Bromo-2-(difluoromethoxy)-1,3-difluorobenzene

Database IDs

• CAS Number: 181806-67-7
• MDL Number: MFCD17012938
• PubChem SID: 180676840
• PubChem CID: 22717514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7964892
• LogD (pH = 7.4): 3.7964892
• Log P: 3.7964892
• Molar Refractivity: 40.5857 cm^3
• Polarizability: 15.437902 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%