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4-(아세틸아미노)벤젠설포닐 클로라이드

N-Acetylsulfanilyl chloride

HCID 8481
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
121-60-8
표준 SMILES
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
InChIKey
GRDXCFKBQWDAJH-UHFFFAOYSA-N
분자식
C8H8ClNO3S
평균 분자량
233.67 g/mol
단동위원소 질량
232.9913418

개요

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

이름 및 식별자

우선 이름
N-Acetylsulfanilyl chloride
IUPAC
4-acetamidobenzenesulfonyl chloride
현지명
4-(아세틸아미노)벤젠설포닐 클로라이드
영어명
N-Acetylsulfanilyl chloride
분자식
C8H8ClNO3S
분자량
233.67

이름 및 동의어

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
이름 더 보기
4-(아세틸아미노)벤젠설포닐클로라이드4-(아세틸아미노)벤젠설포닐클로라이드ASCNASCN-Acetylsulfanilyl c4-ACETYLAMINO BENZENESULFONYL CHLORIDECARD5AZNETANSC 127860
Sulfanilyl chloride, N-acetyl-N4-Acetylsulfanilyl chloridep-Acetylaminobenzenesulfochloride4-Chlorosulfonylacetanilidep-Acetamidophenylsulfonyl chlorideN-Acetylsulphanilyl chloridep-(Chlorosulfonyl)acetanilideMFCD00007442

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
1.4
극성 표면적
71.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
14
형식 전하
0
복잡도
301

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Aminobenzenesulfonic Acids
DrugsPharmaceuticals -> Listed in ZINC15
OdorSLIGHT ODOR OF ACETIC ACID
Color/Form · 3건

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 · 2건

Dry Powder

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

Other Experimental PropertiesDECOMP IN WATER

물리화학적 성질

녹는점
142 · 142-145 °C (dec.)(lit.)
끓는 점
426.8 · 426.8±28.0 °C(Predicted)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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 · 1건

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.

독성 정보

화학 및 산업

용도 및 제조

Uses · 3건

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 · 2건

(1977) No Data

(1979) No Data

U.S. Imports · 2건

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

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

U.S. Production · 3건

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 · 2건

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 · 3건

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.

응용 분야 · 2건

관련 반응

190건
반응 기록 만들기
HRID 17828 반응식
HRID 17828반응물로uspto-grants-2010_06
HRID 17829 반응식
HRID 17829반응물로uspto-grants-2010_06
HRID 18888 반응식
HRID 18888반응물로uspto-grants-2010_06
HRID 35794 반응식
HRID 35794반응물로uspto-grants-1995_05
HRID 64854 반응식
HRID 64854반응물로uspto-grants-1986_09
HRID 97440 반응식
HRID 97440반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97576 반응식
HRID 97576반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 101910 반응식
HRID 101910반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
밀도
1.2977 · 1.2977 (rough estimate)
증기압
0 Pa · 0Pa at 25℃
굴절률
1.63 · 1.6300 (estimate)
저장 조건
2 · Sealed in dry,2-8°C
용해도
Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
산도 계수 (pKa)
13.75 · 13.75±0.70(Predicted)
물리적 상태
입상 결정질 분말 또는 결정
색상
흰색~크림베이지
수용성
약간 용해됨
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℃
NIST
P-acetamidobenzene sulfonyl chloride(121-60-8)
EPA
4 · Benzenesulfonyl chloride, 4-(acetylamino)- (121-60-8)

화학적 성질

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.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
DB8837500
ridadr
UN 3261 8/PG 2
독성
LD50 oral in rat: > 3200mg/kg
HS 번호
29242995
risk_code
22-34-37
hazard_code
C
safety_code
26-36/37/39-45-28B
포장분류
II
위험 등급
8
기존화학 물질
KE-00083
F 고인화성물질
9-21
Hazard Classifications
Skin Corr. 1BSTOT SE 3
스토리지 클래스
8A - Combustible corrosive hazardous materials
유해 물질 데이터
121-60-8(Hazardous Substances Data)

용도N-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.

일반 설명L-hydroxyproline has been derivatized with N-acetylsulfanilyl chloride and 5-chlorovaleric acid during the synthesis of the haptens HP1 and HP2.

제조 방법 · 1건

생산 방법Acetanilide 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.

상·하류 제품 정보

상류 원료

Aminosulfonate아세트아마이드Congo red paper클로로술폰산아닐린

하류 제품

4-(Morpholine-4-sulfonyl)-phenylaminefluorescent brightener 311설파닐아미드술파메톡사졸(1R,2R)-N-BOC-1-AMINO-2-페닐사이클로프로판카복실산p-Acetamidobenzenesulfinic acid설파살라진4-아미노-N-에틸-벤젠술폰아미드4-Acetamidobenzenesulfinic acid sodium salt설파피라졸P-톨일 다이설파이드설파렌4-아세타미도벤젠설포나닐리드4'-(4-MethylphenylsulfaMoyl)acetanilide, 97%4'-(2-MethoxyphenylsulfaMoyl)acetanilide, 97%