2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 93434
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: O1c2ccccc2OC(C1(F)F)(F)F
• Canonical SMILES: FC1(F)Oc2ccccc2OC1(F)F
• InChI: InChI=1S/C8H4F4O2/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13-7/h1-4H
• InChIKey: QLCDBPBUHSKXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 2,2,3,3-tetrafluoro-1,4-benzodioxine
• Synonyms: 2,2,3,3-Tetrafluoro-1,4-benzodioxane; 2,3-Dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxine 98%

Database IDs

• CAS Number: 94767-47-2
• MDL Number: MFCD00236308
• PubChem SID: 162080119
• PubChem CID: 2776588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1826558
• LogD (pH = 7.4): 3.1826558
• Log P: 3.1826558
• Molar Refractivity: 38.1456 cm^3
• Polarizability: 14.13812 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4206

Safety Information

• Storage Warning: Irritant