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

• ChemBase ID: 99807
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: FC(c1c(cc(cc1)C)F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H6F4/c1-5-2-3-6(7(9)4-5)8(10,11)12/h2-4H,1H3
• InChIKey: GWWHXSLLCSBGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methyl-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-4-methyl-1-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-4-(trifluoromethyl)toluene; 2-Fluoro-4-methylbenzotrifluoride; 2-Fluoro-4-methylbenzotrifluoride; 2-氟-4-甲基三氟甲苯

Database IDs

• CAS Number: 158364-83-1
• MDL Number: MFCD07368763
• PubChem SID: 162086055
• PubChem CID: 2783355

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5072176
• LogD (pH = 7.4): 3.5072176
• Log P: 3.5072176
• Molar Refractivity: 37.2893 cm^3
• Polarizability: 13.1013775 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146°C
• Flash Point: 39°C(102°F)
• Density: 1.24
• Refractive Index: 1.4175

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P260-P280G-P305+P351+P338

Product Information

• Purity: 97%