4-Methyl-2-nitrobenzonitrile

C₈H₆N₂O₂CAS 26830-95-5162.15 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: 96 °C
Boiling point: 134–137 °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 swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 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

26830-95-5

SMILES

Cc1ccc(C#N)c([N+](=O)[O-])c1

InChIKey

QGBSLPHQCUIZKK-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

5 names

Benzonitrile, 4-methyl-2-nitro-
p-Tolunitrile, 2-nitro-
4-Cyano-3-nitrotoluene
NSC 60828
2-Nitro-4-toluonitrile

Work with 4-Methyl-2-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Fluoro-2-nitrobenzonitrile80517-21-165 % similar 4-Chloro-2-nitrobenzonitrile34662-32-363 % similar 4-Methoxy-2-nitrobenzonitrile38469-83-963 % similar 3,4-Dinitrotoluene610-39-962 % similar 2-Nitrobenzonitrile612-24-860 % similar 2-Nitro-4-(trifluoromethyl)benzonitrile778-94-959 % similar 1,4-Dimethyl-2-nitrobenzene89-58-758 % similar 4-Cyano-3-nitrobenzoic acid153775-42-956 % 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

PubChem CAS Common Chemistry NIST WebBook