2-Chloro-5-nitrobenzenesulfonic acid

C6H4ClNO5SCAS 96-73-1237.61 g/mol

Open in Covalent MOL file
ON+O−ClSOOOH
Aryl halideNitroSulfonic acid

Properties

Molecular formula
C6H4ClNO5S
Molar mass
237.61 g/mol
Exact mass
236.9499 Da
Melting point
169–170 °C
logP
1.49Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number
96-73-1
SMILES
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChIKey
GNTARUIZNIWBCN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,(H,11,12,13)

Weigh it out

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

Names and synonyms

7 names
  • Benzenesulfonic acid, 2-chloro-5-nitro-
  • 4-Nitro-1-chlorobenzene-2-sulfonic acid
  • 4-Chloro-1-nitro-3-sulfobenzene
  • 1-Chloro-4-nitrobenzene-2-sulfonic acid
  • 4-Nitro-2-sulfochlorobenzene
  • NSC 5375
  • 3-Sulfo-4-chloronitrobenzene

Work with 2-Chloro-5-nitrobenzenesulfonic 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.

2-Chloro-5-nitrobenzenesulfonic acid sodium salt946-30-5Salt

Similar compounds

4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-767 % similar 2-Chloro-5-nitrobenzenesulfonyl chloride4533-95-367 % similar 2-Methyl-5-nitrobenzenesulfonic acid121-03-965 % similar 2-Chloro-5-nitrobenzenesulfonamide96-72-065 % similar 4-Nitroaniline-2-sulfonic acid96-75-365 % similar 2,4-Dinitrobenzenesulfonic acid89-02-164 % similar 2-Chloro-5-nitrophenol619-10-361 % similar 1,2-Dichloro-4-nitrobenzene99-54-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-3-nitrobenzenesulfonic acid121-18-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook