2,4-difluoro-1-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 29980
• Molecular Formular: C8H5F5
• Molecular Mass: 196.117316
• Monoisotopic Mass: 196.03114126
• SMILES: c1(c(cc(cc1)F)F)CC(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC(F)(F)F
• InChI: InChI=1S/C8H5F5/c9-6-2-1-5(7(10)3-6)4-8(11,12)13/h1-3H,4H2
• InChIKey: VDNQQGMKNJPUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100168
• PubChem SID: 160993287
• PubChem CID: 45790532

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4068012
• LogD (pH = 7.4): 3.4068012
• Log P: 3.4068012
• Molar Refractivity: 36.9163 cm^3
• Polarizability: 13.06552 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%