2,2-Difluoro-1,3-benzodioxole-5-acetonitrile

C₉H₅F₂NO₂CAS 68119-31-3197.14 g/mol

Open in Covalent MOL file

Acetal Alkyl halide Ether Nitrile

Properties

Molecular formula: C₉H₅F₂NO₂
Molar mass: 197.14 g/mol
Exact mass: 197.0288 Da
logP: 2.07Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

68119-31-3

SMILES

N#CCc1ccc2c(c1)OC(F)(F)O2

InChIKey

OGDSGFSPCQGELG-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

6 names

1,3-Benzodioxole-5-acetonitrile, 2,2-difluoro-
(2,2-Difluorobenzodioxol-5-yl)acetonitrile
(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile
2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile
2-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile

Work with 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile

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

3,4-(Methylenedioxy)phenylacetonitrile4439-02-556 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-454 % similar 2,2-Difluoro-1,3-benzodioxole1583-59-152 % similar 3,4-Diethoxybenzeneacetonitrile27472-21-551 % similar 1-(2,2-Difluorobenzo[D][1,3]dioxol-5-yl)cyclopropanecarbonitrile862574-87-651 % similar 4-(Trifluoromethoxy)phenylacetonitrile49561-96-850 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-849 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,6-Difluoroindole-2-carboxylic acid169674-35-5 5,7-Difluoroindole-2-carboxylic acid186432-20-2 4,6-Difluoro-1H-indole-2-carboxylic acid247564-66-5

Elsewhere

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