1-bromo-2-(difluoromethoxy)-3-methylbenzene

• ChemBase ID: 180474
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: c1(c(c(ccc1)C)OC(F)F)Br
• Canonical SMILES: FC(Oc1c(C)cccc1Br)F
• InChI: InChI=1S/C8H7BrF2O/c1-5-3-2-4-6(9)7(5)12-8(10)11/h2-4,8H,1H3
• InChIKey: KPVIEIAMOJUJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(difluoromethoxy)-3-methylbenzene
• IUPAC Traditional name: 1-bromo-2-(difluoromethoxy)-3-methylbenzene
• Synonyms: 1-Bromo-2-difluoromethoxy-3-methyl benzene

Database IDs

• CAS Number: 954236-08-9
• PubChem SID: 164236384
• PubChem CID: 45158715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.024507
• LogD (pH = 7.4): 4.024507
• Log P: 4.024507
• Molar Refractivity: 45.1941 cm^3
• Polarizability: 17.190908 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true