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

• ChemBase ID: 32012
• Molecular Formular: C8F10
• Molecular Mass: 286.069632
• Monoisotopic Mass: 285.9840322
• SMILES: c1(c(c(c(c(c1C(F)(F)F)F)F)C(F)(F)F)F)F
• Canonical SMILES: FC(c1c(F)c(F)c(c(c1F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C8F10/c9-3-1(7(13,14)15)4(10)6(12)2(5(3)11)8(16,17)18
• InChIKey: WWZNHODBHBVRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3,6-bis(trifluoromethyl)benzene
• Synonyms: 1,2,4,5-Tetrafluoro-3,6-(trifluoromethyl)benzene; Perfluoro-p-xylene; Tetrafluoro-1,4-bis(trifluoromethyl)benzene

Database IDs

• CAS Number: 651-89-8
• MDL Number: MFCD00054264
• PubChem SID: 160995319
• PubChem CID: 136466

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2997503
• LogD (pH = 7.4): 4.2997503
• Log P: 4.2997503
• Molar Refractivity: 38.871 cm^3
• Polarizability: 13.4684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122°C
• Refractive Index: 1.3606

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%