5,6,7,8-tetrafluoro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 8046
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: c1(c(c(c2c(c1F)OCCO2)F)F)F
• Canonical SMILES: Fc1c2OCCOc2c(c(c1F)F)F
• InChI: InChI=1S/C8H4F4O2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H2
• InChIKey: KKPOQYDRSXVVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrafluoro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5,6,7,8-tetrafluoro-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5,6,7,8-Tetrafluorobenzo-1,4-dioxane

Database IDs

• CAS Number: 1743-87-9
• MDL Number: MFCD00229993
• PubChem SID: 160971353
• PubChem CID: 2776587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0571861
• LogD (pH = 7.4): 2.0571861
• Log P: 2.0571861
• Molar Refractivity: 37.881 cm^3
• Polarizability: 14.018401 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%