chempirical

2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid

C8H4F2O4CAS 656-46-2202.11 g/mol

Open in Covalent MOL file
OHOOFFO
AcetalAlkyl halideCarboxylic acidEther

Properties

Molecular formula
C8H4F2O4
Molar mass
202.11 g/mol
Exact mass
202.0078 Da
Melting point
153–154 °C
logP
1.71Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
656-46-2
SMILES
O=C(O)c1ccc2c(c1)OC(F)(F)O2
InChIKey
VJLDRFCNFNQTTH-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12)

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Names and synonyms

8 names
  • 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-
  • Benzoic acid, 3,4-[(difluoromethylene)dioxy]-
  • Piperonylic acid, α,α-difluoro-
  • 2,2-Difluoro-benzo[1,3]dioxol-5-carboxylic acid
  • 2,2-Difluorobenzodioxole-5-carboxylic acid
  • 2,2-Difluorobenzo[d][1,3]dioxole-5-carboxylic acid
  • 2,2-Difluoro-2H-1,3-benzodioxole-5-carboxylic acid
  • 2,2-Difluoro-1,3-dioxaindane-5-carboxylic acid

Work with 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid

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

2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride127163-51-361 % similar 2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester773873-95-358 % similar 4-Amino-3-(trifluoromethoxy)benzoic acid175278-22-557 % similar 2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-056 % similar Veratric acid93-07-256 % similar 1,3-Benzodioxole-5-carboxylic acid94-53-156 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-554 % similar 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid862574-88-752 % similar

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

Same formula

2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid126120-85-2

Elsewhere

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