2,3-Difluorophenylacetonitrile

C₈H₅F₂NCAS 145689-34-5153.13 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₅F₂N
Molar mass: 153.13 g/mol
Exact mass: 153.0390 Da
logP: 2.03Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled11.1% of notifiers
H301 Toxic if swallowed22.2% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin22.2% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled22.2% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation55.6% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

145689-34-5

SMILES

N#CCc1cccc(F)c1F

InChIKey

IYRCHGRRMKOSHW-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2

Weigh it out

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

Names and synonyms

4 names

2,3-Difluorobenzeneacetonitrile
Benzeneacetonitrile, 2,3-difluoro-
(2,3-Difluorophenyl)acetonitrile
2-(2,3-Difluorophenyl)acetonitrile

Work with 2,3-Difluorophenylacetonitrile

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-Fluorobenzeneacetonitrile326-62-571 % similar 2,3,4-Trifluorophenylacetonitrile243666-13-970 % similar 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-566 % similar 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-660 % similar 2,3,6-Trifluorobenzeneacetonitrile114152-21-556 % similar o-Phenylenediacetonitrile613-23-056 % similar 1,2-Benzenediacetonitrile613-73-056 % similar 2,3-Difluorobenzyl bromide113211-94-255 % similar

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

Same formula

2,5-Difluoro-4-methylbenzonitrile1003708-66-4 3,5-Difluorophenylacetonitrile122376-76-5 5,6-Difluoro-1H-indole169674-01-5 4,6-Difluoroindole199526-97-1 4,5-Difluoro-1H-indole247564-63-2 5,7-Difluoro-1H-indole301856-25-7 2,6-Difluorobenzeneacetonitrile654-01-3 2,4-Difluorophenylacetonitrile656-35-9

Elsewhere

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