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

• ChemBase ID: 51454
• Molecular Formular: C8H6BrF3
• Molecular Mass: 239.0324496
• Monoisotopic Mass: 237.96049685
• SMILES: C(c1cc(c(cc1)C)Br)(F)(F)F
• Canonical SMILES: Cc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
• InChIKey: TWWUWLMGYSLODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-1-methyl-4-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-4-(trifluoromethyl)toluene; 2-Methyl-5-(trifluoromethyl)bromobenzene; 3-Bromo-4-methylbenzotrifluoride; 3-Bromo-4-methylbenzotrifluoride; 3-溴-4-甲基三氟甲苯

Database IDs

• CAS Number: 66417-30-9
• EC Number: None
• MDL Number: MFCD01631584
• PubChem SID: 162056217
• PubChem CID: 2779376

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 16.346495 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%