2,6-Dinitrobenzonitrile

C₇H₃N₃O₄CAS 35213-00-4193.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₃N₃O₄
Molar mass: 193.12 g/mol
Exact mass: 193.0124 Da
logP: 1.37Crippen estimate
Polar surface area: 110.1 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

35213-00-4

SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)[N+](=O)[O-]

InChIKey

ZYDGHQSJZAFMLU-UHFFFAOYSA-N

InChI

InChI=1S/C7H3N3O4/c8-4-5-6(9(11)12)2-1-3-7(5)10(13)14/h1-3H

Weigh it out

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

Names and synonyms

1 names

Dinitrobenzonitrile

Work with 2,6-Dinitrobenzonitrile

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-Nitrophthalonitrile51762-67-580 % similar 6-Chloro-2-nitrobenzonitrile6575-07-177 % similar 2-Methyl-6-nitrobenzonitrile1885-76-375 % similar 2-Nitrobenzonitrile612-24-867 % similar 2,3-Dichloro-6-nitrobenzonitrile2112-22-363 % similar 1,2-Dinitrobenzene528-29-062 % similar 2,6-Dichloro-3-nitrobenzonitrile5866-98-858 % similar 2-Cyano-3-nitropyridine51315-07-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dinitrobenzonitrile4110-35-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook