1-bromo-3-methyl-5-(trifluoromethyl)benzene

• ChemBase ID: 98825
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: FC(c1cc(cc(c1)C)Br)(F)F
• Canonical SMILES: Cc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3
• InChIKey: ZDAIYLXHTGIUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-methyl-5-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-5-(trifluoromethyl)toluene; 3-Bromo-5-methylbenzotrifluoride 99%; 5-Bromo-alpha,alpha,alpha-trifluoro-m-xylene; 3-Bromo-5-methylbenzotrifluoride; 3-溴-5-甲基三氟甲苯

Database IDs

• CAS Number: 86845-28-5
• MDL Number: MFCD01631585
• PubChem SID: 162085185
• PubChem CID: 20467615

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: 16.345463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 99%