N-Acetylsulfanilyl chloride (HCID 8481)

概要

ASC has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.

名称と識別子

優先名称: N-Acetylsulfanilyl chloride
IUPAC: 4-acetamidobenzenesulfonyl chloride
現地名: 4-アセトアミドベンゼンスルホニルクロリド
英語名: N-Acetylsulfanilyl chloride
分子式: C8H8ClNO3S
分子量: 233.67

名称と別名

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

名称をさらに表示

4-アセトアミドベンゼンスルホニルクロリドp-アセチルアミノベンゼンスルホニルクロリド4-アセチルアミノベンゼンスルホン酸クロリドN-アセチルスルファニリルクロリド4-(アセチルアミノ)ベンゼンスルホニルクロリド4-(アセチルアミノ)ベンゼンスルホン酸クロリド4‐（アセチルアミノ）ベンゼンスルホン酸クロリド4-アセトアミドフェニルスルホニルクロリドp-（アセチルアミノ）ベンゼンスルホニルクロリドN‐アセチルスルファニリルクロリド4-アセトアミドベンゼン-1-スルホニルクロリドアセチルスルファニリルクロライドASCNASCN-Acetylsulfanilyl c4-ACETYLAMINO BENZENESULFONYL CHLORIDECARD5AZNETANSC 127860

Sulfanilyl chloride, N-acetyl-N4-Acetylsulfanilyl chloridep-Acetylaminobenzenesulfochloride4-Chlorosulfonylacetanilidep-Acetamidophenylsulfonyl chlorideN-Acetylsulphanilyl chloridep-(Chlorosulfonyl)acetanilideMFCD00007442

データベース識別子

CAS: 121-60-8
PubChem CID: 8481
DTXSID: DTXSID8026981
ChEMBL: CHEMBL3185390
UNII: LIX4M9AIVM
EC Number: 204-485-1
Nikkaji: J5.341D

物性

構造計算による物性

XLogP: 1.4
極性表面積: 71.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 301

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Aminobenzenesulfonic Acids

DrugsPharmaceuticals -> Listed in ZINC15

OdorSLIGHT ODOR OF ACETIC ACID

Color/Form · 3 件

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

物理化学的性質

融点: 142 · 142-145 °C (dec.)(lit.)
沸点: 426.8 · 426.8±28.0 °C(Predicted)
比重(密度): 1.2977 · 1.2977 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.63 · 1.6300 (estimate)
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 13.75 · 13.75±0.70(Predicted)
外見: 粒状の結晶性粉末または結晶
色: ホワイトからクリームベージュ
水溶解度: わずかに溶ける
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 データベース: 121 · 121-60-8(CAS DataBase Reference)
NISTの化学物質情報: P-acetamidobenzene sulfonyl chloride(121-60-8)
EPAの化学物質情報: 4 · Benzenesulfonyl chloride, 4-(acetylamino)- (121-60-8)

化学的性質

化学的特性OFF-WHITE TO SLIGHTLY GREY GRANULAR CRYST. POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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.

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Human Toxicity ExcerptsIRRITANT TO SKIN, EYES, AND MUCOUS MEMBRANES OF NOSE AND THROAT.

安全データ

F: 9-21
wgk: 3
tsca: TSCA listed
rtecs: DB8837500
ridadr: UN 3261 8/PG 2
毒性: LD50 oral in rat: > 3200mg/kg
hs_code: 29242995
risk_code: 22-34-37
化審法: (3)-1988
hazard_code: C
safety_code: 26-36/37/39-45-28B
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials
有毒物質データの: 121-60-8(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 3 件

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 · 2 件

(1977) No Data

(1979) No Data

U.S. Imports · 2 件

(1977) 7.36X10+7 GRAMS (PRINCPL CUSTMS DISTS)

(1979) 1.30X10+9 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 3 件

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

応用分野 · 2 件

使用N-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.

一般的な説明L-hydroxyproline has been derivatized with N-acetylsulfanilyl chloride and 5-chlorovaleric acid during the synthesis of the haptens HP1 and HP2.

調製方法 · 2 件

Acetanilide is introduced into stirred chlorosulfuric acid solution at 20 ℃. The solution is then heated to 55 ℃ and kept at this temperature for 1.5 h. The solution is cooled to 20 ℃ and introduced as a thin jet into water, the temperature of which is kept at 0 – 5 ℃ by external cooling. The precipitated sulfochloride is filtered and washed with cold water until neutral to Congo Red. Yield is 80 – 82%. The crude product contains about 60% water; the dried product melts at 144 – 147 ℃. About 1 – 2% of bis(acetylaminophenyl) sulfone is obtained as a byproduct. If thionyl chloride is added, less chlorosulfuric acid is needed because it can be replaced partly byoleum. The product is stable for several days if kept in a cool place. It is generally used directly in the moist state. 4-(Acetylamino)benzenesulfonyl chloride is an important intermediate in the manufacture of sulfonamides and in the synthesis of parabase ester.

純化方法Crystallise the chloride from toluene, CHCl3, or ethylene dichloride. [Beilstein 14 IV 2703.]

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4-アセトアミドベンゼンスルホニルクロリド

基本情報

概要