1,2,4-trifluoro-5-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 29961
• Molecular Formular: C8H4F6
• Molecular Mass: 214.1077792
• Monoisotopic Mass: 214.02171945
• SMILES: c1(c(cc(c(c1)CC(F)(F)F)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1CC(F)(F)F)F
• InChI: InChI=1S/C8H4F6/c9-5-2-7(11)6(10)1-4(5)3-8(12,13)14/h1-2H,3H2
• InChIKey: SCJWIQGCOCACST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-5-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1,2,4-trifluoro-5-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1,2,4-Trifluoro-5-(2,2,2-trifluoroethyl)-benzene

Database IDs

• MDL Number: MFCD11226557
• PubChem SID: 160993268
• PubChem CID: 45790515

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5495033
• LogD (pH = 7.4): 3.5495033
• Log P: 3.5495033
• Molar Refractivity: 37.1327 cm^3
• Polarizability: 13.064285 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%