4-Nitro-2-(trifluoromethyl)benzonitrile

C₈H₃F₃N₂O₂CAS 320-47-8216.12 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
logP: 2.49Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H311 Toxic in contact with skin11.1% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, 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

320-47-8

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)C#N

InChIKey

AGKQJEFSEQHGTA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-Nitro-2-(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-Nitrophthalonitrile31643-49-965 % similar 2-Fluoro-4-nitrobenzonitrile34667-88-463 % similar 2-Fluoro-5-nitrobenzotrifluoride400-74-860 % similar 4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine121-01-759 % similar 2-Fluoro-5-nitrobenzonitrile17417-09-359 % similar 2-Chloro-4-nitrobenzonitrile28163-00-059 % similar 2-Bromo-5-nitrobenzotrifluoride367-67-959 % similar 2-Hydroxy-4-nitrobenzonitrile39835-14-859 % similar

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

Same formula

2-Nitro-4-(trifluoromethyl)benzonitrile778-94-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook