2-bromo-4-methoxy-1-(trifluoromethoxy)benzene

• ChemBase ID: 291669
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: FC(F)(F)Oc1ccc(OC)cc1Br
• Canonical SMILES: COc1ccc(c(c1)Br)OC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2/c1-13-5-2-3-7(6(9)4-5)14-8(10,11)12/h2-4H,1H3
• InChIKey: MWWJZKUPSAEIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxy-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-4-methoxy-1-(trifluoromethoxy)benzene
• Synonyms: 2-Bromo-4-methoxy-1-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 1049730-91-7
• MDL Number: MFCD20485915
• PubChem SID: 180677200
• PubChem CID: 57582328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0154386
• LogD (pH = 7.4): 4.0154386
• Log P: 4.0154386
• Molar Refractivity: 43.2143 cm^3
• Polarizability: 18.02774 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%