2-(Trifluoromethyl)benzeneacetonitrile

C₉H₆F₃NCAS 3038-47-9185.15 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₉H₆F₃N
Molar mass: 185.15 g/mol
Exact mass: 185.0452 Da
Melting point: 33 °C
logP: 2.77Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed93.5% of notifiers
H312 Harmful in contact with skin93.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled93.5% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

3038-47-9

SMILES

N#CCc1ccccc1C(F)(F)F

InChIKey

QXDCZSJGEUSERL-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2

Weigh it out

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

Names and synonyms

7 names

Benzeneacetonitrile, 2-(trifluoromethyl)-
Acetonitrile, (α,α,α-trifluoro-o-tolyl)-
(α,α,α-Trifluoro-o-tolyl)acetonitrile
2-(Trifluoromethyl)phenylacetonitrile
2-(2-Trifluoromethylphenyl)ethanenitrile
1-[2-(Trifluoromethyl)phenyl]acetonitrile
2-[2-(Trifluoromethyl)phenyl]acetonitrile

Work with 2-(Trifluoromethyl)benzeneacetonitrile

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-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-674 % similar 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-264 % similar 2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-563 % similar 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-561 % similar o-Phenylenediacetonitrile613-23-060 % similar 1,2-Benzenediacetonitrile613-73-060 % similar 2-Fluoro-6-(trifluoromethyl)phenylacetonitrile179946-34-059 % similar 2-Trifluoromethylbenzyl chloride21742-00-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(Trifluoromethyl)-1H-indole100846-24-0 4-(Trifluoromethyl)-1H-indole128562-95-8 6-(Trifluoromethyl)indole13544-43-9 4-(Trifluoromethyl)benzeneacetonitrile2338-75-2 [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-3 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-1

Elsewhere

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