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

• ChemBase ID: 291670
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: FC(c1ccc(OC)cc1Br)(F)F
• Canonical SMILES: COc1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-13-5-2-3-6(7(9)4-5)8(10,11)12/h2-4H,1H3
• InChIKey: QLLWMDACMSDONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxy-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-4-methoxy-1-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-4-methoxy-1-(trifluoromethyl)benzene; 2-BROMO-4-METHOXY-1-TRIFLUOROMETHYL-BENZENE

Database IDs

• CAS Number: 944901-07-9
• MDL Number: MFCD10696314
• PubChem SID: 180677201
• PubChem CID: 23135542

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: 17.207434 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%