2,2,5-Trifluoro-1,3-benzodioxole
Properties
- Molecular formula
- C7H3F3O2
- Molar mass
- 176.09 g/mol
- Exact mass
- 176.0085 Da
- Boiling point
- 128–129 °C
- logP
- 2.15Crippen estimate
- Polar surface area
- 18.5 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Identifiers
CAS number
656-43-9SMILES
Fc1ccc2c(c1)OC(F)(F)O2InChIKey
SNHQSYSJSWODIQ-UHFFFAOYSA-NInChI
InChI=1S/C7H3F3O2/c8-4-1-2-5-6(3-4)12-7(9,10)11-5/h1-3HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- 1,3-Benzodioxole, 2,2,5-trifluoro-
- Benzene, 1,2-[(difluoromethylene)dioxy]-4-fluoro-
- 2,2,5-Trifluoro-1,3-dioxaindane
Work with 2,2,5-Trifluoro-1,3-benzodioxole
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2,2-Difluoro-1,3-benzodioxole1583-59-154 % similar
2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride127163-51-349 % similar
2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-249 % similar
2,2-Difluoro-1,3-benzodioxole-5-acetonitrile68119-31-347 % similar
2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester773873-95-346 % similar
2,4-Difluoroanisole452-10-844 % similar
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid862574-88-741 % similar
3-(Trifluoromethoxy)fluorobenzene1077-01-639 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds