3,5-Dinitrobenzonitrile

C₇H₃N₃O₄CAS 4110-35-4193.12 g/mol

Open in Covalent MOL file

Nitrile Nitro

Properties

Molecular formula: C₇H₃N₃O₄
Molar mass: 193.12 g/mol
Exact mass: 193.0124 Da
Melting point: 127 °C
logP: 1.37Crippen estimate
Polar surface area: 110.1 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed10.9% of notifiers
H302 Harmful if swallowed89.1% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation89.1% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

4110-35-4

SMILES

N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChIKey

SSDNULNTQAUNFQ-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

2 names

Benzonitrile, 3,5-dinitro-
1,3-Dinitro-5-cyanobenzene

Work with 3,5-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-Nitrobenzonitrile619-24-968 % similar 3-Cyano-5-nitrobenzeneboronic acid913835-33-368 % similar 4-Nitrobenzonitrile619-72-766 % similar 1,3,5-Trinitrobenzene99-35-463 % similar 3,5-Difluoro-4-nitrobenzonitrile1123172-88-258 % similar 4-Chloro-3,5-dinitrobenzonitrile1930-72-958 % similar 4-Nitrophthalonitrile31643-49-955 % similar 1-Bromo-3,5-dinitrobenzene18242-39-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dinitrobenzonitrile35213-00-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook