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

• ChemBase ID: 29950
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: C(c1c(cc(cc1)C)Br)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-2-3-6(7(9)4-5)8(10,11)12/h2-4H,1H3
• InChIKey: ILHMYYRIQKCMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-4-methyl-1-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-4-methylbenzotrifluoride; 2-Bromo-4-methyl-1-(trifluoromethyl)benzene

Database IDs

• CAS Number: 121793-12-2
• MDL Number: MFCD11226554
• PubChem SID: 160993257
• PubChem CID: 22371664

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1332684
• LogD (pH = 7.4): 4.1332684
• Log P: 4.1332684
• Molar Refractivity: 44.6957 cm^3
• Polarizability: 16.3467 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%