1-bromo-3-methoxy-5-(trifluoromethyl)benzene

• ChemBase ID: 290260
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: FC(c1cc(OC)cc(Br)c1)(F)F
• Canonical SMILES: COc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
• InChIKey: IBEKZIYJONXDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxy-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-methoxy-5-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-3-methoxy-5-(trifluoromethyl)benzene; 1-Bromo-3-methoxy-5-trifluoromethyl-benzene

Database IDs

• CAS Number: 627527-23-5
• MDL Number: MFCD09999639
• PubChem SID: 180675791
• PubChem CID: 22240177

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: 17.206196 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%