CAS 1205-30-7 4-Chloro-3-sulfamoylbenzoic acid (HCID 14568)

Overview

4-chloro-3-sulfamoylbenzoic acid is a sulfonamide.

Names & identifiers

Preferred name: 4-Chloro-3-sulfamoylbenzoic acid
IUPAC: 4-chloro-3-sulfamoylbenzoic acid
English name: 4-Chloro-5-sulphamoylbenzoic acid
Molecular formula: C7H6ClNO4S
Molecular weight: 235.64

Names & synonyms

4-Chloro-3-sulfamoylbenzoic acid1205-30-7Benzoic acid, 3-(aminosulfonyl)-4-chloro-Sulfamido-3-chlorobenzoic acidDTXSID50152881RefChem:521500DTXCID4075372214-882-14-Chloro-5-sulphamoylbenzoic acid3-(Aminosulfonyl)-4-chlorobenzoic acid4-Chloro-3-SulfamoYl-Benzoic AcidMFCD00012375

Show more names

Clopamide EP Impurity C4-CHLORO-3-SULPHAMOYLBENZOIC ACIDUOI4- Cl - -3-Compound PDK00444-Chloro-5-sulphamoyClopamide Impurity C

BENZOIC ACID, 4-CHLORO-3-SULFAMOYL-Q45HDN52UHSCHEMBL3297324-Chloro-3-sulfamoylbenzoicacidCSBA4-Chloro-3-Sulfamoyl Benzoic Acid3-Sulfamoyl-4-chlorobenzoic Acid4-Chloro-5-sulfamoylbenzoic Acid

Database identifiers

CAS: 1205-30-7
PubChem CID: 14568
DTXSID: DTXSID50152881
ChEMBL: CHEMBL5497885
ChEBI: CHEBI:143391
UNII: Q45HDN52UH
EC Number: 214-882-1
Nikkaji: J65.444B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 256 · 256-258 °C (lit.)
Boiling point: 502.4 · 502.4±60.0 °C(Predicted)
Density: 1.649 · 1.649±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 3.44 · 3.44±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
InChIKey: FHQAWINGVCDTTG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(S(N)(=O)=O)=C1
CAS DataBase Reference: 1205 · 1205-30-7(CAS DataBase Reference)
FDA UNII: 45 HDN52UH · Q45HDN52UH
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 5642600 · DG5642600
HS Code: 29350090 · 29350090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 50 · mouse,LD50,intravenous,> 2gm/kg (2000mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: TREMORLUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Kiso to Rinsho. Clinical Report. Vol. 16, Pg. 2275, 1982.
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 5.1% (3 of 59) of reports.

Warning

H315 (93.2%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 59 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 09-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27374

Hazard Classes and CategoriesSkin Irrit. 2 (93.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DG5642600
hs_code: 29350090
Toxicity: mouse,LD50,intravenous,> 2gm/kg (2000mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: TREMORLUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Kiso to Rinsho. Clinical Report. Vol. 16, Pg. 2275, 1982.
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4-Chloro-3-sulfamoylbenzoic Acid (cas# 1205-30-7) is a compound useful in organic synthesis.

General Description4-Chloro-3-sulfamoylbenzoic acid is the major metabolite of tripamide (N-(4-aza-endo-tricyclo[5.2.1.0(2,6))]-decan-4-yl)-4-chloro-3-sulfamoylbenzamide), new antihypertensive agent. It is present as impurity in clopamide tablets and has been quantitated by chromatographic-densitometric method.