2,4,5-Trichlorobenzenesulfonic acid

C₆H₃Cl₃O₃SCAS 6378-25-2261.50 g/mol

Open in Covalent MOL file

Aryl halide Sulfonic acid

Properties

Molecular formula: C₆H₃Cl₃O₃S
Molar mass: 261.50 g/mol
Exact mass: 259.8868 Da
logP: 2.89Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage50% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, P501

Identifiers

CAS number

6378-25-2

SMILES

O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl

InChIKey

LEDKKDPOPIKMSZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H3Cl3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12)

Weigh it out

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

Names and synonyms

3 names

Benzenesulfonic acid, 2,4,5-trichloro-
2,4,5-Trichlorobenzene-1-sulfonic acid
2,4,5-Trichlorobenzenesulphonic acid

Work with 2,4,5-Trichlorobenzenesulfonic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Potassium 2,4,5-trichlorobenzenesulfonate62625-17-6Salt

Similar compounds

4-Amino-2,5-dichlorobenzenesulfonic acid88-50-669 % similar 2-Amino-4,5-dichlorobenzenesulfonic acid6331-96-066 % similar 5-Amino-2-chlorobenzenesulfonic acid88-43-756 % similar C Amine88-53-956 % similar 2,4,5-Trichlorobenzenesulfonyl chloride15945-07-054 % similar 2-Amino-4-chloro-5-methylbenzenesulfonic acid88-51-751 % similar 2-Chloro-5-nitrobenzenesulfonic acid96-73-149 % similar Armstrong's acid81-04-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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