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4-アセトアミドベンゼンスルホニルクロリド

N-Acetylsulfanilyl chloride

HCID 8481
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
121-60-8
標準SMILES
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
InChIKey
GRDXCFKBQWDAJH-UHFFFAOYSA-N
分子式
C8H8ClNO3S
平均分子量
233.67 g/mol
単同位体質量
232.9913418

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補完中

XLogP
1.4
極性表面積
71.6 Ų
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
Physical Description · 2 件

Dry Powder

Light tan solid; [Merck Index] Off-white powder; [MSDSonline]

Other Experimental PropertiesDECOMP IN WATER

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)

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

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

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
Industry UsesPolymerization promoter
Methods of Manufacturing · 2 件

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 · 3 件

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.

応用分野 · 2 件

関連反応

190 件
反応記録を作成
HRID 17828 の反応式
HRID 17828反応物としてuspto-grants-2010_06
HRID 17829 の反応式
HRID 17829反応物としてuspto-grants-2010_06
HRID 18888 の反応式
HRID 18888反応物としてuspto-grants-2010_06
HRID 35794 の反応式
HRID 35794反応物としてuspto-grants-1995_05
HRID 64854 の反応式
HRID 64854反応物としてuspto-grants-1986_09
HRID 97440 の反応式
HRID 97440反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97576 の反応式
HRID 97576反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 101910 の反応式
HRID 101910反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
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

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)

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.]

上流・下流製品情報

上流原料

AminosulfonateアセトアミドCongo red paperクロロスルホン酸アニリン

下流製品

4-(モルホリノスルホニル)アニリンfluorescent brightener 311スルファニルアミドスルファメトキサゾール(1R,2R)-N-Boc-1-amino-2-phenylcyclopropanecarboxylic acid4-(アセチルアミノ)ベンゼンスルフィン酸スルファサラジン4-アミノ-N-エチルベンゼンスルホンアミド4-アセトアミドベンゼンスルフィン酸ナトリウム二水和物スルファザメトジ-p-トリルジスルフィドスルファメトピラジン4-Acetamidobenzenesulfonanilide4'-(4-MethylphenylsulfaMoyl)acetanilide, 97%4'-(2-MethoxyphenylsulfaMoyl)acetanilide, 97%