1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

C₁₁H₈F₂O₄CAS 862574-88-7242.18 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₁H₈F₂O₄
Molar mass: 242.18 g/mol
Exact mass: 242.0391 Da
logP: 2.12Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

862574-88-7

SMILES

O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1

InChIKey

IELWGOUPQRHXLS-UHFFFAOYSA-N

InChI

InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)

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Names and synonyms

5 names

Cyclopropanecarboxylic acid, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-
1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic acid
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

Work with 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic 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-carboxylic acid656-46-252 % similar 1-(2,2-Difluorobenzo[D][1,3]dioxol-5-yl)cyclopropanecarbonitrile862574-87-649 % similar 1-(p-Chlorophenyl)cyclopropanecarboxylic acid72934-37-349 % similar 1-Phenylcyclopropanecarboxylic acid6120-95-249 % similar 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid16728-01-148 % similar 1-(4-Bromophenyl)cyclopropane-1-carboxylic acid345965-52-848 % similar 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride127163-51-345 % similar 2,2-Difluoro-5-formylbenzodioxole656-42-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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