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

• ChemBase ID: 29778
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: C(c1c(cc(cc1)Br)C)(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)C)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-4-6(9)2-3-7(5)8(10,11)12/h2-4H,1H3
• InChIKey: NJDGQPXHSKERCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-2-methyl-1-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-2-methylbenzotrifluoride; 5-Bromo-2-(trifluoromethyl)toluene; 4-Bromo-2-methyl-1-(trifluoromethyl)benzene

Database IDs

• CAS Number: 936092-88-5
• MDL Number: MFCD11100526
• PubChem SID: 160993085
• PubChem CID: 45790478

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: 16.346128 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%