2-fluoro-1-methyl-3-(trifluoromethyl)benzene

• ChemBase ID: 287748
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: FC(c1c(F)c(C)ccc1)(F)F
• Canonical SMILES: Cc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H6F4/c1-5-3-2-4-6(7(5)9)8(10,11)12/h2-4H,1H3
• InChIKey: JQJROTAJVIREBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1-methyl-3-(trifluoromethyl)benzene
• Synonyms: 2-Fluoro-1-methyl-3-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1214331-63-1
• MDL Number: MFCD13185663
• PubChem SID: 180673279
• PubChem CID: 17895827

CALCULATED PROPERTIES

• 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: 13.102656 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Product Information

• Purity: 95+%