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

Hazards

Danger

H302 Harmful if swallowed88.9% of notifiers
H315 Causes skin irritation13.3% of notifiers
H318 Causes serious eye damage88.9% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H335 May cause respiratory irritation13.3% of notifiers
H400 Very toxic to aquatic life88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

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)

Weigh it out

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

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

2,2-Difluoro-1,3-benzodioxole-4-carbonyl chloride143096-86-064 % similar 2-(Trifluoromethoxy)benzoic acid150436-84-356 % similar 2-(Trifluoromethoxy)benzoic acid1979-29-956 % similar 2,3-Dimethoxybenzoic acid1521-38-653 % similar 1,4-Benzodioxan-5-carboxylic acid4442-53-953 % similar 1,3-Benzodioxole-4-carboxylic acid5768-39-853 % similar 4-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-750 % similar 2,2-Difluoro-benzo(1,3)dioxole-4-carbaldehyde119895-68-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,5-Difluorophthalic acid18959-31-4 3,6-Difluorophthalic acid651-97-8 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-2

Elsewhere

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