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

• ChemBase ID: 22414
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: c1c(cc(c(c1)Br)C(F)(F)F)C
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H6BrF3/c1-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: WXXDBPIOFOYRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-4-methyl-2-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-5-methylbenzotrifluoride; 1-BroMo-4-Methyl-2-(trifluoroMethyl)benzene; 4-Bromo-alpha,alpha,alpha-trifluoro-m-xylene; 2-Bromo-5-methylbenzotrifluoride; 1-Bromo-4-methyl-2-(trifluoromethyl)benzene; 4-Bromo-3-(trifluoromethyl)toluene; 2-Bromo-5-methylbenzotrifluoride 98%; 2-溴-5-甲基三氟甲苯

Database IDs

• CAS Number: 261952-20-9
• MDL Number: MFCD01631586
• PubChem SID: 160985721
• PubChem CID: 2779339

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: 16.346678 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%