2-Chloro-5-nitrobenzenesulfonic acid

HCID 7310CAS 96-73-1

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChIKey: GNTARUIZNIWBCN-UHFFFAOYSA-N
Molecular formula: C6H4ClNO5S
Average molar mass: 237.62 g/mol
Monoisotopic mass: 236.94987091

Names & identifiers

Preferred name: 2-Chloro-5-nitrobenzenesulfonic acid
IUPAC: 2-chloro-5-nitrobenzenesulfonic acid
English name: 2-Chloro-5-nitrobenzenesulfonic acid
Molecular formula: C6H4ClNO5S
Molecular weight: 237.62

Names & synonyms

2-Chloro-5-nitrobenzenesulfonic acid96-73-1Benzenesulfonic acid, 2-chloro-5-nitro-2-Chloro-5-nitrobenzenesulphonic acid2-chloro-5-nitro-benzenesulfonic acidNSC 5375MFCD00065336NSC-53752-chloro-5-nitrobenzene-1-sulfonic acid2-chloro-5-nitrosulfobenzene3-Sulfo-4-chloronitrobenzene2-CHLORO-5-NITROBENZENESULFONICACID

Show more names

2-Chloro-5-nitrobenzenesulfonec acid

NSC53752-chloro-5-nitro-benzenesulfonicacip-nitrochlorobenzene-o-sulfonic acidEINECS 202-528-94-Nitrochlorobenzene-2-sulfonic acid1-Chloro-4-nitrobenzene-2-sulfonic AcidAI3-088985VP8RW8UPB

Database identifiers

CAS: 96-73-1
PubChem CID: 7310
DTXSID: DTXSID3059137
UNII: 5VP8RW8UPB
EC Number: 202-528-9
Nikkaji: J3.575K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 318

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 300 °C · >300°C
Density: 1.651 · 1.651 (estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Refrigerator
form: solid
pka: -1.73 · -1.73±0.33(Predicted)
CAS DataBase Reference: 96 · 96-73-1(CAS DataBase Reference)
EPA Substance Registry System: 2 · Benzenesulfonic acid, 2-chloro-5-nitro- (96-73-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards Summary · 1 item

Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; May cause skin sensitization; [Sigma-Aldrich MSDS] Search for (96-73-1[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization OR sensitisation): no results; [PubMed] See 4-Nitrobenzenesulfonic acid.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317-H319
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 2-chloro-5-nitro-: ACTIVE

Applications · 1 item

UsesAmination of 2-Chloro-5-nitrobenzenesulfonic Acid gives 4-nitroaniline- 2-sulfonic acid [96-75-3], which is used as a diazo component or reduced to the important colorant intermediate 2,5-diaminobenzenesulfonic acid [88-45-9]. Chlorination of 2-Chloro-5-nitrobenzenesulfonic Acid in aqueous solution is a more facile route to 2,6- dichloro-4-nitroaniline than chlorination of 4-nitroaniline.