2-Methyl-5-nitrobenzonitrile

C₈H₆N₂O₂CAS 939-83-3162.15 g/mol

Open in Covalent MOL file

Nitrile Nitro

Properties

Molecular formula: C₈H₆N₂O₂
Molar mass: 162.15 g/mol
Exact mass: 162.0429 Da
Melting point: 113–115 °C
logP: 1.77Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed11.4% of notifiers
H312 Harmful in contact with skin11.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled11.4% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 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

939-83-3

SMILES

Cc1ccc([N+](=O)[O-])cc1C#N

InChIKey

XOSDYLFXPMFRGF-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3

Weigh it out

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

Names and synonyms

7 names

Benzonitrile, 2-methyl-5-nitro-
o-Tolunitrile, 5-nitro-
2-Cyano-4-nitrotoluene
5-Nitro-o-tolunitrile
6-Methyl-3-nitrobenzonitrile
5-Nitro-2-methylbenzonitrile
NSC 507493

Work with 2-Methyl-5-nitrobenzonitrile

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-Nitrophthalonitrile31643-49-971 % similar 2-Bromo-5-nitrobenzonitrile134604-07-263 % similar 2-Chloro-5-nitrobenzonitrile16588-02-663 % similar 2-Fluoro-5-nitrobenzonitrile17417-09-363 % similar 2-Cyano-4-nitroaniline17420-30-363 % similar 4-Nitro-o-xylene99-51-462 % similar 2-Chloro-4-nitrobenzonitrile28163-00-059 % similar 2-Fluoro-4-nitrobenzonitrile34667-88-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pyrazolo[1,5-A]pyridine-5-carboxylic acid104468-87-3 3-(5-Azaindole)carboxylic acid119248-43-0 N-Phenylsydnone120-06-9 Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-4 1H-Pyrrolo[2,3-B]pyridine-2-carboxylic acid136818-50-3 Imidazo(1,2-a)pyridine-6-carboxylic acid139022-25-6 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-3

Elsewhere

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