2-bromo-1-methoxy-3-(trifluoromethyl)benzene

• ChemBase ID: 95234
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: FC(c1c(c(ccc1)OC)Br)(F)F
• Canonical SMILES: COc1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-13-6-4-2-3-5(7(6)9)8(10,11)12/h2-4H,1H3
• InChIKey: PGUOFURUIKCHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methoxy-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-methoxy-3-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-3-(trifluoromethyl)anisole; 2-Bromo-3-methoxybenzotrifluoride

Database IDs

• MDL Number: MFCD08059523
• PubChem SID: 162081884
• PubChem CID: 26985577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4621756
• LogD (pH = 7.4): 3.4621756
• Log P: 3.4621756
• Molar Refractivity: 46.1177 cm^3
• Polarizability: 17.213713 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic