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

• ChemBase ID: 97922
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: FC(c1c(ccc(c1)C)F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C8H6F4/c1-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: RCMIVPNJRBRFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-methyl-2-(trifluoromethyl)benzene
• Synonyms: 4-Fluoro-3-(trifluoromethyl)toluene; 1-Fluoro-4-methyl-2-(trifluoromethyl)benzene; 2-Fluoro-5-methylbenzotrifluoride 95%

Database IDs

• CAS Number: 1214385-64-4
• PubChem SID: 162084409
• PubChem CID: 17953537

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: 13.101152 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold