1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene

• ChemBase ID: 97561
• Molecular Formular: C8H3F7
• Molecular Mass: 232.0982424
• Monoisotopic Mass: 232.01229764
• SMILES: FC(c1c(c(c(c(c1F)F)C)F)F)(F)F
• Canonical SMILES: Fc1c(C)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C8H3F7/c1-2-4(9)6(11)3(8(13,14)15)7(12)5(2)10/h1H3
• InChIKey: JBZHWNXMZYBXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene
• Synonyms: α,α,α,2,3,5,6-Heptafluoro-p-xylene; 4-Methylheptafluorotoluene; α,α,α,2,3,5,6-七氟对二甲苯

Database IDs

• CAS Number: 778-35-8
• MDL Number: MFCD00012173
• PubChem SID: 162084164
• PubChem CID: 136619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9353235
• LogD (pH = 7.4): 3.9353235
• Log P: 3.9353235
• Molar Refractivity: 37.9385 cm^3
• Polarizability: 13.092387 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H3F7