1-fluoro-3-(pentafluoroethyl)benzene

• ChemBase ID: 32143
• Molecular Formular: C8H4F6
• Molecular Mass: 214.1077792
• Monoisotopic Mass: 214.02171945
• SMILES: c1cc(cc(c1)F)C(C(F)(F)F)(F)F
• Canonical SMILES: Fc1cccc(c1)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6/c9-6-3-1-2-5(4-6)7(10,11)8(12,13)14/h1-4H
• InChIKey: IGWFBHAJIRLYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(pentafluoroethyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(pentafluoroethyl)benzene
• Synonyms: 1-Fluoro-3-(pentafluoroethyl)benzene

Database IDs

• MDL Number: MFCD11845845
• PubChem SID: 160995450
• PubChem CID: 23233417

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.694439
• LogD (pH = 7.4): 3.694439
• Log P: 3.694439
• Molar Refractivity: 36.9161 cm^3
• Polarizability: 13.174543 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%