2-Nitro-4-(trifluoromethyl)benzonitrile

C₈H₃F₃N₂O₂CAS 778-94-9216.12 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Nitro

Properties

Molecular formula: C₈H₃F₃N₂O₂
Molar mass: 216.12 g/mol
Exact mass: 216.0147 Da
Melting point: 47–48 °C
Boiling point: 156–158 °C (at NaN Torr)
logP: 2.49Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed20.4% of notifiers
H315 Causes skin irritation87.8% of notifiers
H317 May cause an allergic skin reaction10.2% of notifiers
H318 Causes serious eye damage10.2% of notifiers
H319 Causes serious eye irritation87.8% of notifiers
H332 Harmful if inhaled20.4% of notifiers
H335 May cause respiratory irritation79.6% of notifiers
H400 Very toxic to aquatic life10.2% of notifiers
H410 Very toxic to aquatic life with long lasting effects10.2% of notifiers

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

778-94-9

SMILES

N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]

InChIKey

BQCWLXXZTCLGSZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H

Weigh it out

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

Names and synonyms

5 names

Benzonitrile, 2-nitro-4-(trifluoromethyl)-
p-Tolunitrile, α,α,α-trifluoro-2-nitro-
2-Nitro-4-trifluoromethylbenzonitrile
NSC 88323
2-Nitro-4-(trifluoromethyl)benzenecarbonitrile

Work with 2-Nitro-4-(trifluoromethyl)benzonitrile

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

4-Fluoro-2-nitrobenzonitrile80517-21-164 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-762 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-461 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-260 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-559 % similar 4-Methyl-2-nitrobenzonitrile26830-95-559 % similar 4-Chloro-2-nitrobenzonitrile34662-32-359 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-159 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitro-2-(trifluoromethyl)benzonitrile320-47-8

Elsewhere

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