Grundinformationen
- Standard-SMILES
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1- InChIKey
GRDXCFKBQWDAJH-UHFFFAOYSA-N- Summenformel
- C8H8ClNO3S
- Durchschnittliche Molmasse
- 233,67 g/mol
- Monoisotopische Masse
- 232,9913418
Überblick
ASC has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.
Namen und Bezeichner
- Bevorzugter Name
- N-Acetylsulfanilyl chloride
- IUPAC
- 4-acetamidobenzenesulfonyl chloride
- Lokaler Name
- N-Acetylsulfanilylchlorid
- Englischer Name
- N-Acetylsulfanilyl chloride
- Summenformel
- C8H8ClNO3S
- Molmasse
- 233.67
Namen und Synonyme
N-Acetylsulfanilyl chloride121-60-84-Acetamidobenzenesulfonyl chloride4-Acetamidobenzene-1-Sulfonyl Chloride4-(ACETYLAMINO)BENZENESULFONYL CHLORIDEDagenan chloride4-Acetamidophenylsulfonyl chlorideBenzenesulfonyl chloride, 4-(acetylamino)-p-Acetamidobenzenesulfonyl chlorideAcetylsulfanilyl chloridep-Acetaminobenzenesulfonyl chlorideAcetanilide-p-sulfonyl chloride
Weitere Namen anzeigen
ASCNASCN-Acetylsulfanilyl c4-ACETYLAMINO BENZENESULFONYL CHLORIDECARD5AZNETANSC 127860
Sulfanilyl chloride, N-acetyl-N4-Acetylsulfanilyl chloridep-Acetylaminobenzenesulfochloride4-Chlorosulfonylacetanilidep-Acetamidophenylsulfonyl chlorideN-Acetylsulphanilyl chloridep-(Chlorosulfonyl)acetanilideMFCD00007442
Datenbank-Bezeichner
- CAS
121-60-8- PubChem CID
- 8481
- DTXSID
DTXSID8026981- ChEMBL
CHEMBL3185390- UNII
- LIX4M9AIVM
- EC Number
- 204-485-1
- Nikkaji
- J5.341D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 71,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 301
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Aminobenzenesulfonic Acids
DrugsPharmaceuticals -> Listed in ZINC15
OdorSLIGHT ODOR OF ACETIC ACID
Color/Form
NEEDLES FROM BENZENE; PRISMS FROM BENZENE-CHLOROFORM
THICK, LIGHT TAN PRISMS FROM BENZENE
LIGHT TAN TO BROWNISH POWDER OR FINE CRYSTALS
SolubilityVERY SOL IN ETHER, ALCOHOL; SOL IN HOT CHLOROFORM; SOLUBLE IN HOT BENZENE
Melting Point149 °C
Physical Description
Dry Powder
Light tan solid; [Merck Index] Off-white powder; [MSDSonline]
Other Experimental PropertiesDECOMP IN WATER
Physikochemische Eigenschaften
- Schmelzpunkt
- 142 · 142-145 °C (dec.)(lit.)
- Siedepunkt
- 426.8 · 426.8±28.0 °C(Predicted)
- Dichte
- 1.2977 · 1.2977 (rough estimate)
- Dampfdruck
- 0 Pa · 0Pa at 25℃
- Brechungsindex
- 1.63 · 1.6300 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- Löslichkeit
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 13.75 · 13.75±0.70(Predicted)
- Aggregatzustand
- Granular Crystalline Powder or Crystals
- Farbe
- White to cream-beige
- Wasserlöslichkeit
- SLIGHTLY SOLUBLE
- Merck
- 14 · 14,103
- BRN
- 746676 · 746676
- InChI
- 1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
- InChIKey
- GRDXCFKBQWDAJH-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(cc1)S(Cl)(=O)=O
- LogP
- 2.05 at · 2.05 at 25℃
- CAS Datenbank
- 121 · 121-60-8(CAS DataBase Reference)
- NIST chemische Informationen
- P-acetamidobenzene sulfonyl chloride(121-60-8)
- EPA chemische Informationen
- 4 · Benzenesulfonyl chloride, 4-(acetylamino)- (121-60-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 207) of reports.
Danger
H314 (47.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 207 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Benzenesulfonyl chloride, 4-(acetylamino)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonyl chloride, 4-(acetylamino)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 30-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5698
4-Acetamidobenzenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A skin, eye, and mucous membrane irritant; [Merck Index] Causes weakness and ataxia in lethal dose studies; [RTECS] Reacts with water; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; Exposure may cause convulsions; [MSDSonline]
Hazard Classes and CategoriesSkin Corr. 1B (47.8%)
Skin, Eye, and Respiratory IrritationsIRRITANT TO SKIN, EYES, & MUCOUS MEMBRANES OF NOSE & THROAT.
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Human Toxicity ExcerptsIRRITANT TO SKIN, EYES, AND MUCOUS MEMBRANES OF NOSE AND THROAT.
Sicherheitsdaten
- F
- 9-21
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29242995
- RTECS-Nr.
- DB8837500
- risk_code
- 22-34-37
- Toxizität
- LD50 oral in rat: > 3200mg/kg
- hazard_code
- C
- safety_code
- 26-36/37/39-45-28B
- hazard_class
- 8
- packing_group
- II
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Giftige Stoffe Daten
- 121-60-8(Hazardous Substances Data)
- Hazard Classifications
- Skin Corr. 1BSTOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as an intermediate in the preparation of sulfanilamide and its derivatives; [Merck Index]
INTERMEDIATE IN PREPN OF SULFANILAMIDE & ITS DERIVATIVES
CHEM INT FOR SULFONAMIDE PHARMACEUTICALS-EG, SULFATHIAZOLE
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) 7.36X10+7 GRAMS (PRINCPL CUSTMS DISTS)
(1979) 1.30X10+9 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
2021: 13,228 lb
(1977) PROBABLY GREATER THAN 4.54X10+6 GRAMS
(1979) PROBABLY GREATER THAN 4.54X10+6 GRAMS
Consumption PatternsESSENTIALLY 100% AS A CHEMICAL INTERMEDIATE
Consumer UsesPolymerization promoter
Industry UsesPolymerization promoter
Methods of Manufacturing
REACTION OF ACETANILIDE WITH EXCESS CHLOROSULFONIC ACID AT ELEVATED TEMPERATURES
PREPD BY SULFONATION OF ACETANILIDE: STEWART, J CHEM SOC 121, 2558 (1922); SMILES, STEWART, ORG SYN COLL VOL 1 (2ND ED, 1941) P 8.
General Manufacturing Information
Plastics Product Manufacturing
Benzenesulfonyl chloride, 4-(acetylamino)-: ACTIVE
BENZENE AND ETHER ARE POOR SOLVENTS FOR PURIFICATION BY RECRYSTALLIZATION. MUCH BETTER RESULTS ARE OBTAINED BY USING CHLOROFORM OR ETHYLENE DICHLORIDE. COMPARE NORTHEY, SULFONAMIDES (NEW YORK, 1948) P 12.
Anwendungen
BeschreibungDas 4-Acetaminobenzolsulfonsäurechlorid bildet farblose, wasserunlösliche Kristalle. Die Verbindung wird in der pharmazeutischen Industrie zur Herstellung verschiedener Chemotherapeutika verwendet.
VerwendenN-Acetylsulfanilyl chloride is usedin the preparation of sulfanilamide and its derivatives which are intermediates to produce sulfa drugs. They are used in the prevention and treatment of bacterial infections, diabetes mellitus, edema, hypertension, and gout. It is also used as a Pharma raw material. N-Acetylsulfanilyl chloride widely used in the fields of dye, medicine, mainly used for preparation of Sulfanilamide, Sulfanilylureal, Sulfatolamide, Sulphathiourea , Sulfaguanidine and Sulfacetamide and etc.
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