2,4-Dinitrophenyl thiocyanate

C₇H₃N₃O₄SCAS 1594-56-5225.18 g/mol

Open in Covalent MOL file

Nitrile Nitro Sulfide

Properties

Molecular formula: C₇H₃N₃O₄S
Molar mass: 225.18 g/mol
Exact mass: 224.9844 Da
Melting point: 138–139 °C
logP: 2.08Crippen estimate
Polar surface area: 110.1 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 3

Hazards

Danger

H228 Flammable solid20% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H341 Suspected of causing genetic defects80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

1594-56-5

SMILES

N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChIKey

XQDQRCRASHAZBA-UHFFFAOYSA-N

InChI

InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

Weigh it out

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

Names and synonyms

17 names · show all

Thiocyanic acid, 2,4-dinitrophenyl ester
Benzene, 2,4-dinitro-1-thiocyanato-
2317W
2,4-Dinitro-1-thiocyanobenzene
DNRB
Nirit
Rodatox 60
Grzybol
2,4-Dinitrothiocyanatobenzene
Nirit supra
RDNB
Rhodandinitrobenzol
NBT (pesticide)
NBT
DNTB
NSC 540
[(2,4-Dinitrophenyl)sulfanyl]formonitrile

Work with 2,4-Dinitrophenyl thiocyanate

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

2,4-Dinitrobenzenesulfenyl chloride528-76-761 % similar 2,4-Dinitrophenylhydrazine119-26-650 % similar 4-Amino-3-nitrophenyl thiocyanate54029-45-750 % similar 2-[(2,4-Dinitrophenyl)thio]-benzothiazole17586-89-949 % similar 2,4-Dinitrodiphenylamine961-68-249 % similar 2,4-Dinitrotoluene121-14-249 % similar 2,4-Dinitrophenol51-28-549 % similar 1-Bromo-2,4-dinitrobenzene584-48-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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