4-Nitrobenzonitrile

C₇H₄N₂O₂CAS 619-72-7148.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₄N₂O₂
Molar mass: 148.12 g/mol
Exact mass: 148.0273 Da
Melting point: 146–149 °C
Boiling point: 50–51 °C (at 11 Torr)
logP: 1.47Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H300 Fatal if swallowed55.4% of notifiers
H311 Toxic in contact with skin54.2% of notifiers
H331 Toxic if inhaled49.4% of notifiers

Aggregated from 83 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

619-72-7

SMILES

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

InChIKey

NKJIFDNZPGLLSH-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

Weigh it out

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

Names and synonyms

9 names

Benzonitrile, 4-nitro-
Benzonitrile, p-nitro-
p-Nitrobenzonitrile
p-Cyanonitrobenzene
4-Cyanonitrobenzene
4-Cyano-1-nitrobenzene
4-Nitrobenzenenitrile
NSC 5383
1-Cyano-4-nitrobenzene

Reactions

p-NITROBENZONITRILE (Benzonitrile, p-nitro-)product

Work with 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

3,5-Dinitrobenzonitrile4110-35-466 % similar 1,4-Dinitrobenzene100-25-463 % similar 1-Ethynyl-4-nitrobenzene937-31-560 % similar 4-Nitrophthalonitrile31643-49-959 % similar 2-Cyano-5-nitropyridine100367-55-356 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-156 % similar Nitrobenzene98-95-356 % similar 4-Nitro-1,1′-biphenyl92-93-353 % similar

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

Same formula

2,1,3-Benzoxadiazole-4-carboxaldehyde32863-32-4 5H-Pyrrolo[3,4-B]pyridine-5,7(6H)-dione4664-00-0 5-Cyanopicolinic acid53234-55-2 2-Nitrobenzonitrile612-24-8 3-Nitrobenzonitrile619-24-9

Elsewhere

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