2,2,5-trifluoro-2H-1,3-benzodioxole

• ChemBase ID: 96875
• Molecular Formular: C7H3F3O2
• Molecular Mass: 176.0927296
• Monoisotopic Mass: 176.008514
• SMILES: O1c2c(ccc(c2)F)OC1(F)F
• Canonical SMILES: Fc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3H
• InChIKey: SNHQSYSJSWODIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5-trifluoro-2H-1,3-benzodioxole
• IUPAC Traditional name: 2,2,5-trifluoro-1,3-benzodioxole
• Synonyms: 2,2,5-Trifluoro-1,3-benzodioxole 98%

Database IDs

• CAS Number: 656-43-9
• MDL Number: MFCD00236311
• PubChem SID: 162083519
• PubChem CID: 2776987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1319256
• LogD (pH = 7.4): 3.1319256
• Log P: 3.1319256
• Molar Refractivity: 30.1112 cm^3
• Polarizability: 12.366792 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.429

Safety Information

• Storage Warning: Irritant