4-Amino-3-chlorobenzenesulfonamide

HCID 1502014

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Basic information

CAS: 53297-68-0
Standard SMILES: Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
Molecular formula: C6H7ClN2O2S
Average molar mass: 206.65 g/mol
Monoisotopic mass: 205.99167614

Names & identifiers

Preferred name: 4-Amino-3-chlorobenzenesulfonamide
IUPAC: 4-amino-3-chlorobenzenesulfonamide
English name: 2-CHLORO-4-SULFAMOYLANILINE
Molecular formula: C6H7ClN2O2S
Molecular weight: 206.65

Names & synonyms

2-Chloro-4-sulfamoylaniline53297-68-04-Amino-3-chlorobenzenesulfonamideBenzenesulfonamide, 4-amino-3-chloro-PB 311PQA6DTJ2BXBRN 2099720PB-3113-CHLORO-SULFANILAMIDESULFANILAMIDE, 3-CHLORO-DTXSID802014173-14-00-02189 (Beilstein Handbook Reference)

Show more names

Diazoxide Impurity 11Hydrochlorothiazide Impurity 714-amino-3-chloro-benzenesulfonamid

4-AMINO-3-CHLOROBENZENESULPHONAMIDE4-AZANYL-3-CHLORANYL-BENZENESULFONAMIDEBENZENESULPHONAMIDE, 4-AMINO-3-CHLORO-RefChem:517788DTXCID80123908960-810-34-amino-3-chlorobenzene-1-sulfonamide4-Amino-3-chloro-benzenesulfonamide

Database identifiers

CAS: 53297-68-0
PubChem CID: 1502014
DTXSID: DTXSID80201417
ChEMBL: CHEMBL7092
UNII: PQA6DTJ2BX
EC Number: 960-810-3
Nikkaji: J30.811K

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 94.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 161 °C · 161 °C
Boiling point: 414.4 · 414.4±55.0 °C(Predicted)
Density: 1.558 · 1.558±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 9.83 · 9.83±0.60(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C6H7ClN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11)
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
SMILES: C1(S(N)(=O)=O)=CC=C(N)C(Cl)=C1
EWG's Food Scores: 1 · 1
FDA UNII: 6 DTJ2BX · PQA6DTJ2BX
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chloro-4-sulfamoylanilide is an organic compound commonly used as a synthetic intermediate, especially in the synthesis of pharmaceuticals, pesticides and dyes.