4-Methyl-3-nitrobenzonitrile

C₈H₆N₂O₂CAS 939-79-7162.15 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: 96–98 °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 swallowed12.8% of notifiers
H312 Harmful in contact with skin12.8% of notifiers
H315 Causes skin irritation97.9% of notifiers
H319 Causes serious eye irritation97.9% of notifiers
H332 Harmful if inhaled12.8% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 47 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

939-79-7

SMILES

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

InChIKey

KOFBNBCOGKLUOM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzonitrile, 4-methyl-3-nitro-
p-Tolunitrile, 3-nitro-
3-Nitro-4-tolunitrile
3-Nitro-p-tolunitrile
4-Cyano-2-nitrotoluene
3-Nitro-4-methylbenzonitrile

Work with 4-Methyl-3-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

3-Methyl-4-nitrobenzonitrile96784-54-282 % similar 4-Fluoro-3-nitrobenzonitrile1009-35-463 % similar 4-Cyano-2-nitrophenol3272-08-063 % similar 4-Amino-3-nitrobenzonitrile6393-40-463 % similar 4-Bromo-3-nitrobenzonitrile89642-49-963 % similar 4-Chloro-3-nitrobenzonitrile939-80-063 % similar 4-Methyl-3-nitrophenol2042-14-059 % similar 3-Fluoro-4-nitrobenzonitrile218632-01-059 % 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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