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4-클로로-3-니트로벤젠술폰아미드

4-Chloro-3-nitrobenzenesulfonamide

HCID 7324
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인쇄 미리보기
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
97-09-6
표준 SMILES
NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey
SPZGXONNVLTQDE-UHFFFAOYSA-N
분자식
C6H5ClN2O4S
평균 분자량
236.63 g/mol
단동위원소 질량
235.96585532

이름 및 식별자

우선 이름
4-Chloro-3-nitrobenzenesulfonamide
IUPAC
4-chloro-3-nitrobenzenesulfonamide
현지명
4-클로로-3-니트로벤젠술폰아미드
영어명
4-Chloro-3-nitrobenzenesulfonamide
분자식
C6H5ClN2O4S
분자량
236.63

이름 및 동의어

4-CHLORO-3-NITROBENZENESULFONAMIDEBenzenesulfonamide, 4-chloro-3-nitro-4-Chloro-3-nitrobenzenesulphonamideHSDB 2568UNII-2O1T5ZXF222O1T5ZXF22EINECS 202-559-8NSC 512314NSC-512314DTXSID80526494-CHLORO-3-NITROBENZENESULPHONAMIDE [HSDB]RefChem:98444
이름 더 보기
4-클로로-3-니트로벤젠술폰아미드YELLOW SULFONEBUTTPARK 76\07-884-Chloro-3-Nitrosulfonamide4-CHLORO-3-NITROSULFAMYLBENZENE2-NITROCHLOROBENZENE-4-SULFONAMIDEO-NITROCHLOROBENZENE-P-SULFONAMIDE4-chloro-3-nitro-benzenesulfonamid
DTXCID9031222Benzenesulfonamide, 4chloro3nitroSPZGXONNVLTQDE-UHFFFAOYSA-N97-09-63-Nitro-4-chlorobenzenesulfonamide4-chloro-3-nitrobenzene-1-sulfonamideMFCD000357834-Chloro-3-nitro-benzenesulfonamide

데이터베이스 식별자

CAS
97-09-6
PubChem CID
7324
DTXSID
DTXSID8052649
ChEMBL
CHEMBL51663
UNII
2O1T5ZXF22
EC Number
202-559-8
Nikkaji
J30.819F

물성

구조 계산 물성

XLogP
0.8
극성 표면적
114 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
1
무거운 원자 수
14
형식 전하
0
복잡도
320

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
LogP · 2건

log Kow = 0.66

1.91

Vapor Pressure0.0000018 [mmHg]
Physical DescriptionSolid; [MSDSonline]

물리화학적 성질

녹는점
25 · 25-35 °C
끓는 점
175 · 175-176 °C
밀도
1.5966 · 1.5966 (rough estimate)
굴절률
1.6 · 1.6000 (estimate)
저장 조건
Inert atmosphere,Room Temperature
산도 계수 (pKa)
9.28 · 9.28±0.60(Predicted)
물리적 상태
결정성 분말
색상
흰색에서 황백색까지
수용성
224.8 mg/L · 224.8mg/L(15℃)
Henry's Law Constant
8.2 · 8.2×103 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H315 (96.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 22-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32354
Hazards Summary · 1건

Used therapeutically, sulfonamides can cause a range of hypersensitivity reactions including rashes and injury to the liver and kidneys; Methemoglobinemia has been reported after overdose; [HSDB] An irritant; May cause skin sensitization; [MSDSonline]

Hazard Classes and CategoriesSkin Irrit. 2 (96.7%)

안전 및 보호

Disposal Methods · 1건

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 54(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC). Volatilization of 4-chloro-3-nitrobenzenesulfonamide should not be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(4,SRC), or from dry soil surfaces(SRC) based on an estimated vapor pressure of 1.8X10-6 mm Hg(5,SRC). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in soil(SRC).

화학 및 산업

용도 및 제조

Uses · 3건

Used as a chemical intermediate for azo dyes; [HSDB]

CHEMICAL INTERMEDIATE FOR AZO DYES

Dye intermediate

U.S. Production · 3건

(1972) 2.3X10+8 GRAMS

(1975) 7.90X10+7 GRAMS

(1976) 3.16X10+5 kg

Methods of ManufacturingPOSSIBLY BY REACTION OF 4-CHLORO-3-NITROBENZENESULFONYLCHLORIDE WITH AQUEOUS AMMONIA
General Manufacturing InformationBenzenesulfonamide, 4-chloro-3-nitro-: INACTIVE

상·하류 제품 정보

상류 원료

염화설퍼릴4-클로로-3-니트로벤젠설포닐클로라이드O-클로로니트로벤젠암모니아(가스)1.4-다이옥세인

하류 제품

5-[[4-(aminosulphonyl)-2-nitrophenyl]amino]-2-[[4-[[4-(aminosulphonyl)-2-nitrophenyl]amino]phenyl]amino]benzenesulphonic acidSulfanilamide, N4-(p-ethoxyphenyl)-3-nitro-DISPERSE YELLOW 33

관련 반응

136건
반응 기록 만들기
HRID 135679 반응식
HRID 135679반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 138122 반응식
HRID 138122반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 230533 반응식
HRID 230533반응물로uspto-grants-2009_07
HRID 230534 반응식
HRID 230534반응물로uspto-grants-2009_07
HRID 299035 반응식
HRID 299035반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 306092 반응식
HRID 306092반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 346161 반응식
HRID 346161반응물로uspto-grants-1991_10
HRID 346781 반응식
HRID 346781반응물로uspto-grants-2007_02
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새 노트새 반응견적 요청하기
InChIKey
SPZGXONNVLTQDE-UHFFFAOYSA-N
SMILES
C1(S(N)(=O)=O)=CC=C(Cl)C([N+]([O-])=O)=C1
EPA
4 · Benzenesulfonamide, 4-chloro-3-nitro- (97-09-6)

AQUATIC FATE: An estimated Koc value of 54(SRC), determined from an experimental log Kow(1) and a recommended regression-derived equation(2), indicates that 4-chloro-3-nitrobenzenesulfonamide should not adsorb to suspended solids and sediment(SRC) in the water(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide would be essentially non-volatile from water surfaces based on an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). An estimated BCF value of 1.9(2,SRC), from an experimental log Kow(1), suggests that 4-chloro-3-nitrobenzenesulfonamide will not bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(4). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-chloro-3-nitrobenzenesulfonamide, which has an estimated vapor pressure of 1.8X10-6 mm Hg at 25 °C(2,SRC) will exist as both a vapor and particulate in the ambient atmosphere. Vapor-phase 4-chloro-3-nitrobenzenesulfonamide is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 438 days(3,SRC). Particulate-phase 4-chloro-3-nitrobenzenesulfonamide may be physically removed from the air by wet and dry deposition(SRC).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Soil Adsorption/Mobility · 1건

The Koc of 4-chloro-3-nitrobenzenesulfonamide is estimated as approximately 54(SRC), using an experimental log Kow of 0.66(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC).

Artificial Pollution Sources4-Chloro-3-nitrobenzenesulfonamide's production and use as a dye intermediate(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF value of 1.9 was calculated for 4-chloro-3-nitrobenzenesulfonamide(SRC), using an experimental log Kow of 0.66(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will not be an important fate process(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for 4-chloro-3-nitrobenzenesulfonamide is estimated as 1.2X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 4-chloro-3-nitrobenzenesulfonamide will be essentially nonvolatile from water surfaces(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide's vapor pressure, 1.8X10-6 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry or moist soil should not occur(SRC).

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of 4-chloro-3-nitrobenzenesulfonamide with photochemically produced hydroxyl radicals has been estimated as 3.8X10-14 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 438 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).

Environmental Fate/Exposure Summary · 1건

4-Chloro-3-nitrobenzenesulfonamide's production and use as a dye intermediate may result in its release to the environment through various waste streams. If released to soil, 4-chloro-3-nitrobenzenesulfonamide should have very high mobility. Volatilization of 4-chloro-3-nitrobenzenesulfonamide should not be important from moist or dry soil surfaces. Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in soil or water. If released to water, 4-chloro-3-nitrobenzenesulfonamide should not adsorb to suspended solids and sediment. 4-Chloro-3-nitrobenzenesulfonamide would be essentially non-volatile from water surfaces. An estimated BCF value of 1.9 suggests that 4-chloro-3-nitrobenzenesulfonamide will not bioconcentrate in aquatic organisms. If released to the atmosphere, 4-chloro-3-nitrobenzenesulfonamide will exist as both a vapor and particulate. Vapor-phase 4-chloro-3-nitrobenzenesulfonamide is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 438 days. Particulate-phase 4-chloro-3-nitrobenzenesulfonamide may be physically removed from the air by wet and dry deposition. (SRC)

안전 데이터

tsca
TSCA listed
HS 번호
2935900090
hazard_code
Xi
위험 참고 사항
Irritant
유해 물질 데이터
97-09-6(Hazardous Substances Data)
4-아닐리노-3-니트로벤젠술폰아미드