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

• ChemBase ID: 180238
• Molecular Formular: C8H6BrF3O2
• Molecular Mass: 271.0312496
• Monoisotopic Mass: 269.95032609
• SMILES: C(Oc1cc(ccc1Br)OC)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)OC(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3O2/c1-13-5-2-3-6(9)7(4-5)14-8(10,11)12/h2-4H,1H3
• InChIKey: QJLVTLBFKKRXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049730-84-8
• PubChem SID: 164236148
• PubChem CID: 53415910

CALCULATED PROPERTIES

• Polarizability: 18.028168 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• 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