2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester

C₉H₆F₂O₄CAS 773873-95-3216.14 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Ester Ether

Properties

Molecular formula: C₉H₆F₂O₄
Molar mass: 216.14 g/mol
Exact mass: 216.0234 Da
logP: 1.79Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation15.4% of notifiers
H319 Causes serious eye irritation15.4% of notifiers
H335 May cause respiratory irritation15.4% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

773873-95-3

SMILES

COC(=O)c1ccc2c(c1)OC(F)(F)O2

InChIKey

MYEOSTSAKCEVAS-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3

Weigh it out

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

Names and synonyms

4 names

1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester
Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
2,2-Difluoro-benzo[1,3]dioxole-5-carboxylic acid methyl ester
Methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate

Work with 2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester

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

Methyl 3,4-dimethoxybenzoate2150-38-161 % similar 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride127163-51-358 % similar 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid656-46-258 % similar Methyl 4-(trifluoromethoxy)benzoate780-31-458 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-354 % similar Methyl 3-(trifluoromethoxy)benzoate148438-00-054 % similar Dimethyl terephthalate120-61-653 % similar Methyl 4-(trifluoromethyl)benzoate2967-66-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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