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

• ChemBase ID: 66072
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: C(c1cc(c(cc1)C)F)(F)(F)F
• Canonical SMILES: Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C8H6F4/c1-5-2-3-6(4-7(5)9)8(10,11)12/h2-4H,1H3
• InChIKey: MOTVIUSOANTTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-fluoro-1-methyl-4-(trifluoromethyl)benzene
• Synonyms: 3-Fluoro-4-methylbenzotrifluoride

Database IDs

• CAS Number: 1204296-09-2
• MDL Number: MFCD13185664
• PubChem SID: 162031811
• PubChem CID: 22087230

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: 13.102891 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%