1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 9550
• Molecular Formular: C8H2F8O
• Molecular Mass: 266.0881056
• Monoisotopic Mass: 265.99779044
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OCC(F)(F)F
• Canonical SMILES: Fc1c(OCC(F)(F)F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H2F8O/c9-2-3(10)5(12)7(6(13)4(2)11)17-1-8(14,15)16/h1H2
• InChIKey: MCVAIMHKNJBNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethoxy)benzene
• Synonyms: Pentafluoro(2,2,2-trifluoroethoxy)benzene; Pentafluoro(2,2,2-trifluoroethoxy)benzene; (2,2,2-Trifluoroethoxy)pentafluorobenzene

Database IDs

• CAS Number: 6669-03-0
• MDL Number: MFCD00155915
• PubChem SID: 160972857
• PubChem CID: 2776026

CALCULATED PROPERTIES

• Acid pKa: 19.85339
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4841805
• LogD (pH = 7.4): 3.4841805
• Log P: 3.4841805
• Molar Refractivity: 39.0533 cm^3
• Polarizability: 14.040389 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-147°C

Safety Information

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

Product Information

• Purity: 97%