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

• ChemBase ID: 29797
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: c1c(cc(c(c1)C(F)(F)F)C)F
• Canonical SMILES: Fc1ccc(c(c1)C)C(F)(F)F
• InChI: InChI=1S/C8H6F4/c1-5-4-6(9)2-3-7(5)8(10,11)12/h2-4H,1H3
• InChIKey: XBUKSKTZQURUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80245-26-7
• MDL Number: MFCD04972884
• PubChem SID: 160993104
• PubChem CID: 11298280

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: 13.102554 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%