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

• ChemBase ID: 70983
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: C(c1cc(c(cc1)Br)OC)(F)(F)F
• Canonical SMILES: COc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c1-13-7-4-5(8(10,11)12)2-3-6(7)9/h2-4H,1H3
• InChIKey: FQLLPTWRKUGXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methoxy-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-methoxy-4-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-3-methoxybenzotrifluoride; 1-Bromo-2-methoxy-4-(trifluoromethyl)benzene

Database IDs

• CAS Number: 402-07-3
• MDL Number: MFCD04115974
• PubChem SID: 162036691
• PubChem CID: 4991145

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: 17.212347 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%