3-Methyl-4-nitrobenzonitrile

C₈H₆N₂O₂CAS 96784-54-2162.15 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: 80–81 °C
logP: 1.77Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed83.3% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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

96784-54-2

SMILES

Cc1cc(C#N)ccc1[N+](=O)[O-]

InChIKey

IHVNKSXTJZNBQA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 3-methyl-4-nitro-
m-Tolunitrile, 4-nitro-
4-Nitro-3-methylbenzonitrile

Work with 3-Methyl-4-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-Methyl-3-nitrobenzonitrile939-79-782 % similar 3-Fluoro-4-nitrobenzonitrile218632-01-063 % similar 3-Methyl-4-nitrophenol2581-34-259 % similar 4-Fluoro-3-nitrobenzonitrile1009-35-459 % similar 4-Cyano-2-nitrophenol3272-08-059 % similar 4-Amino-3-nitrobenzonitrile6393-40-459 % similar 4-Bromo-3-nitrobenzonitrile89642-49-959 % similar 4-Chloro-3-nitrobenzonitrile939-80-059 % 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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