chempirical

2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde

C8H4F2O3CAS 119895-68-0186.11 g/mol

Open in Covalent MOL file
OOFFO
AcetalAldehydeAlkyl halideEther

Properties

Molecular formula
C8H4F2O3
Molar mass
186.11 g/mol
Exact mass
186.0129 Da
Boiling point
99–101 °C (at 14 Torr)
logP
1.82Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
119895-68-0
SMILES
O=Cc1cccc2c1OC(F)(F)O2
InChIKey
NIBFJPXGNVPNHK-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1,3-Benzodioxole-4-carboxaldehyde, 2,2-difluoro-
  • 2,2-Difluoro-4-formylbenzodioxole
  • 2,2-Difluorobenzodioxole-4-carboxaldehyde
  • 2,2-Difluoro-1,3-benzodioxol-4-aldehyde
  • 2,2-Difluorobenz[1,3]dioxol-4-carboxaldehyde
  • 2,2-Difluoro-2H-1,3-benzodioxole-4-carbaldehyde
  • 2,2-Difluoro-1,3-dioxaindane-4-carbaldehyde

Work with 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-754 % similar 4-Amino-2,2-difluoro-1,3-benzodioxole106876-54-453 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-249 % similar Benzodioxole-4-carboxaldehyde7797-83-349 % similar 2,3-Dimethoxybenzaldehyde86-51-149 % similar 2,2-Difluoro-1,3-benzodioxole1583-59-148 % similar (R)-1-(2,2-Difluoro-benzo[1,3]dioxol-4-yl)-ethylamine1213203-92-945 % similar 3-Fluoro-2-methoxybenzaldehyde74266-68-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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