2,2-Difluoro-1,3-benzodioxole-4-carboxylic acid

C₈H₄F₂O₄CAS 126120-85-2202.11 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₄F₂O₄
Molar mass: 202.11 g/mol
Exact mass: 202.0078 Da
logP: 1.71Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Identifiers

CAS number

126120-85-2

SMILES

C1=CC(=C2C(=C1)OC(O2)(F)F)C(=O)O

InChIKey

ZGAQVJDFFVTWJK-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)

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Names and synonyms

1 names

2,2-Difluoro-1,3-dioxaindane-4-carboxylic acid

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

2,3-Dimethoxybenzoic acid1521-38-653 % similar 1,4-Benzodioxan-5-carboxylic acid4442-53-953 % similar 4-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-750 % similar 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde119895-68-049 % similar 4-Amino-2,2-difluoro-1,3-benzodioxole106876-54-449 % similar 3-Fluoro-2-methoxybenzoic acid106428-05-147 % similar 3-Fluorophthalic acid1583-67-145 % similar 2-(Trifluoromethyl)benzoic acid433-97-645 % similar

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

Same formula

2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-2

Elsewhere

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