2,4,6-Trinitrobenzenesulfonic acid

C₆H₃N₃O₉SCAS 2508-19-2293.16 g/mol

Open in Covalent MOL file

Nitro Sulfonic acid

Properties

Molecular formula: C₆H₃N₃O₉S
Molar mass: 293.16 g/mol
Exact mass: 292.9590 Da
pKa: 0.13
logP: 0.66Crippen estimate
Polar surface area: 183.8 Å²
H-bond donors / acceptors: 1 / 8
Rotatable bonds: 4

Hazards

Danger

H201 (Deleted) Explosive; mass explosion hazard53.8% of notifiers
H301 Toxic if swallowed52.6% of notifiers
H314 Causes severe skin burns and eye damage53.8% of notifiers
H317 May cause an allergic skin reaction52.6% of notifiers

Aggregated from 78 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P230, P240, P250, P260, P261, P264, P270, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P370+P380, P372, P373, P401, P405, P501

Identifiers

CAS number

2508-19-2

SMILES

O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1

InChIKey

NHJVRSWLHSJWIN-UHFFFAOYSA-N

InChI

InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)

Weigh it out

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

Names and synonyms

6 names

Benzenesulfonic acid, 2,4,6-trinitro-
Picryl sulfonic acid
Trinitrobenzenesulfonic acid
2,4,6-Trinitrobenzene-1-sulfonic acid
2,4,6-Trinitrophenylsulfonic acid
NSC 127994

Work with 2,4,6-Trinitrobenzenesulfonic acid

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-Dinitrobenzenesulfonic acid89-02-164 % similar Picric acid88-89-155 % similar 4-Nitrobenzenesulfonic acid138-42-154 % similar 3-Nitrobenzenesulfonic acid98-47-553 % similar 1,3,6,8-Tetranitronaphthalene28995-89-352 % similar 2-Nitrobenzenesulfonic acid80-82-051 % similar TNT118-96-750 % similar 4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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