Basic information
- Standard SMILES
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1- InChIKey
GRDXCFKBQWDAJH-UHFFFAOYSA-N- Molecular formula
- C8H8ClNO3S
- Average molar mass
- 233.67 g/mol
- Monoisotopic mass
- 232.9913418
Overview
ASC has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.
Names & identifiers
- Preferred name
- N-Acetylsulfanilyl chloride
- IUPAC
- 4-acetamidobenzenesulfonyl chloride
- English name
- N-Acetylsulfanilyl chloride
- Molecular formula
- C8H8ClNO3S
- Molecular weight
- 233.67
Names & synonyms
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
Show more names
ASCNASCN-Acetylsulfanilyl c4-ACETYLAMINO BENZENESULFONYL CHLORIDECARD5AZNETANSC 127860
Sulfanilyl chloride, N-acetyl-N4-Acetylsulfanilyl chloridep-Acetylaminobenzenesulfochloride4-Chlorosulfonylacetanilidep-Acetamidophenylsulfonyl chlorideN-Acetylsulphanilyl chloridep-(Chlorosulfonyl)acetanilideMFCD00007442
Database identifiers
- CAS
121-60-8- PubChem CID
- 8481
- DTXSID
DTXSID8026981- ChEMBL
CHEMBL3185390- UNII
- LIX4M9AIVM
- EC Number
- 204-485-1
- Nikkaji
- J5.341D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
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
Physicochemical properties
- Melting point
- 142 · 142-145 °C (dec.)(lit.)
- Boiling point
- 426.8 · 426.8±28.0 °C(Predicted)
- Density
- 1.2977 · 1.2977 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.63 · 1.6300 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 13.75 · 13.75±0.70(Predicted)
- form
- Granular Crystalline Powder or Crystals
- color
- White to cream-beige
- Water Solubility
- SLIGHTLY SOLUBLE
- Sensitive
- Moisture Sensitive
- 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 DataBase Reference
- 121 · 121-60-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 M9AIVM · LIX4M9AIVM
- NIST Chemistry Reference
- P-acetamidobenzene sulfonyl chloride(121-60-8)
- EPA Substance Registry System
- 4 · Benzenesulfonyl chloride, 4-(acetylamino)- (121-60-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 314 · H314-H335
- Precautionary statements
- 260 · P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 22 · 22-34-37
- Safety Statements
- 26 · 26-36/37/39-45-28B
- RIDADR
- 3261 · UN 3261 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 8837500 · DB8837500
- F
- 9 · 9-21
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29242995 · 29242995
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 BSTOT · Skin Corr. 1BSTOT SE 3
- Hazardous Substances Data
- 121 · 121-60-8(Hazardous Substances Data)
- Toxicity
- 50 oral · LD50 oral in rat: > 3200mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
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.
Hazard information
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.
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Human Toxicity ExcerptsIRRITANT TO SKIN, EYES, AND MUCOUS MEMBRANES OF NOSE AND THROAT.
Safety data
- F
- 9-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DB8837500
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29242995
- Toxicity
- LD50 oral in rat: > 3200mg/kg
- risk_code
- 22-34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-36/37/39-45-28B
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H314-H335
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1BSTOT SE 3
- Precautionary statements
- P260-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
- Hazardous Substances Data
- 121-60-8(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
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.
Applications
UsesA sulfanilamide derivative of Chitosan
UsesIntermediate in the preparation of sulfanilamide and its derivatives.
UsesN-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.
General DescriptionL-hydroxyproline has been derivatized with N-acetylsulfanilyl chloride and 5-chlorovaleric acid during the synthesis of the haptens HP1 and HP2.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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