2,3-difluoro-1,4-bis(trifluoromethyl)benzene

• ChemBase ID: 32033
• Molecular Formular: C8H2F8
• Molecular Mass: 250.0887056
• Monoisotopic Mass: 250.00287582
• SMILES: c1(c(c(c(cc1)C(F)(F)F)F)F)C(F)(F)F
• Canonical SMILES: FC(c1ccc(c(c1F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H2F8/c9-5-3(7(11,12)13)1-2-4(6(5)10)8(14,15)16/h1-2H
• InChIKey: PNOYZOCIRIBZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2,3-difluoro-1,4-bis(trifluoromethyl)benzene
• Synonyms: 2,3-Difluoro-1,4-bis-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11226683
• PubChem SID: 160995340
• PubChem CID: 45790609

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0143466
• LogD (pH = 7.4): 4.0143466
• Log P: 4.0143466
• Molar Refractivity: 38.4382 cm^3
• Polarizability: 13.280157 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%