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

• ChemBase ID: 29775
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: C(c1cc(c(cc1)Br)C)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-4-6(8(10,11)12)2-3-7(5)9/h2-4H,1H3
• InChIKey: NXHNLJDFFBZSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-methyl-4-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-3-methylbenzotrifluoride; 1-Bromo-2-methyl-4-(trifluoromethyl)benzene; 4-Bromo-alpha,alpha,alpha-trifluoro-m-xylene; 4-Bromo-3-methylbenzotrifluoride 96%

Database IDs

• CAS Number: 929000-62-4
• MDL Number: MFCD09258773
• PubChem SID: 160993082
• PubChem CID: 22754141

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: 16.346554 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 38-41°C/1mmHg
• Density: 1.54

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 98%