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파라-톨루엔설폰일 염화물

4-Toluenesulfonyl chloride

HCID 7397
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
98-59-9
표준 SMILES
Cc1ccc(S(=O)(=O)Cl)cc1
InChIKey
YYROPELSRYBVMQ-UHFFFAOYSA-N
분자식
C7H7ClO2S
평균 분자량
190.65 g/mol
단동위원소 질량
189.9855283

개요

P-toluene sulfonylchloride appears as a white to gray powdered solid with a distinctive odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.

이름 및 식별자

우선 이름
4-Toluenesulfonyl chloride
IUPAC
4-methylbenzenesulfonyl chloride
현지명
파라-톨루엔설폰일 염화물
영어명
Tosyl chloride
분자식
C7H7ClO2S
분자량
190.65

이름 및 동의어

4-Toluenesulfonyl chlorideRefChem:169391P-TOLUENESULFONYL CHLORIDE98-59-9Tosyl chloride4-Methylbenzenesulfonyl chloridep-Tosyl chloride4-methylbenzene-1-sulfonyl chloridep-Toluenesulphonyl chloridep-Tolylsulfonyl chloridep-Toluenesulfochloridep-Toluenesulfonic acid chloride
이름 더 보기
4-메틸벤젠술폰일염화물4-메틸페닐술폰일염화물4-톨루엔술폰일염화물p-톨루엔술포닐클로라이드벤젠술폰일염화물,4-메틸-톨루엔술폰일염화물파라-메틸벤젠술폰일염화물파라-메틸페닐술폰일염화물파라-톨루엔설폰일염화물파라-톨루엔술포염화물파라-톨루엔술폰산염화물파라-톨루엔술폰일염화물파라-톨루엔설폰일염화물4-메틸벤젠설포닐 클로라이드4-메틸페닐설폰일 염화물4-토실 염화물벤젠설폰일 염화물, 4-메틸-톨루엔-4-설폰일 염화물톨루엔설폰일 염화물파라-메틸벤젠설폰일 염화물TsClTOS-CLPTSCPARA TOLUENE SULFONYL CHLORIDEp-toluenesulfonyl
tosylchloridep-Methylbenzenesulfonyl chloridepara-Toluenesulfonyl chloride4-Tosyl chlorideBenzenesulfonyl chloride, 4-methyl-4-toluene sulfonyl chloridep-Toluene sulphonyl chlorideToluenesulfonyl chloride

데이터베이스 식별자

CAS
98-59-9
PubChem CID
7397
DTXSID
DTXSID1052660
UNII
027KYN78B4
EC Number
202-684-8
Nikkaji
J3.580G

물성

구조 계산 물성보충 중

XLogP
3
극성 표면적
42.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
1
무거운 원자 수
11
형식 전하
0
복잡도
209

실험 및 물리화학적 성질

Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesSchoenflies notation
LogP · 2건

3.49

3.25

Density · 2건

1.3 g/cm³

1.33 @25 °C

Color/Form · 2건

CRYSTALS

TRICLINIC CRYSTALS FROM ETHER OR PETROLEUM ETHER

Solubility · 2건

INSOL IN WATER; FREELY SOL IN ALCOHOL, BENZENE, ETHER

Solubility in water: reaction

Flash Point128 °C c.c.
Boiling Point146 °C @ 15 MM HG
Melting Point · 2건

69-71 °C

69-71 °C

Vapor DensityRelative vapor density (air = 1): 6.6
Vapor Pressure · 2건

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 5.7% (53 of 926) of reports.

Danger

H290 (20%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P333+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 926 reports by companies from 25 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: Benzenesulfonyl chloride, 4-methyl-

REACH registered substance: Tosyl chloride (EC: 202-684-8)

4-Toluenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelCorrosive
Fire Hazards · 2건

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Combustible. Gives off irritating or toxic fumes (or gases) in a fire.

Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards Summary · 1건

A skin, eye, and respiratory tract irritant; [HSDB] Reacts violently with water evolving hydrochloric acid; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline] Slowly hydrolyzes to strong acids (HCl and p-toluenesulfonic acid); Severely irritating to skin and eyes in animal testing; [AIHA] Contact dermatitis documented in a chemist; [Kanerva, p. 1841]

화학 및 산업

용도 및 제조

Uses · 2건

Used to make other organic chemicals; [Hawley] Used to make food additives, foaming agents for plastics and rubber, riboflavin, antithrombotic drugs, and dye condensing agents; [eChemPortal: SIDSUNEP]

ORGANIC SYNTHESIS

Methods of ManufacturingMADE BY TREATING TOLUENE WITH CHLOROSULFONIC ACID.
General Manufacturing Information · 2건

Benzenesulfonyl chloride, 4-methyl-: ACTIVE

10 OF 16 MERCURATED SULFONAMIDES TESTED AS BACTERICIDES & FUNGICIDES AGAINST E COLI, RHIZOCTONIA SOLANI, S AUREUS, A NIGER, & CHETOMIUM GLOBOSSUM WERE MORE TOXIC THAN ZINEB. SULFONAMIDES PREPD BY CONDENSING ANILINE BASE WITH P-TOLUENESULFONYL CHLORIDE IN PRESENCE OF PYRIDINE + BENZENE.

응용 분야

일반 설명Tosyl chloride is a white to gray powdered solid with a distinctive odor. It can be used in organic synthesis, to make nitriles, isocyanides and diimides.

제조 방법 · 1건

Tosyl chloride is a by-product from the production of ortho-toluenesulfonyl chloride (a precursor for the synthesis of the common food additive and catalyst saccharin), via the chlorosulfonation of toluene:CH3C6H5+ SO2Cl2→ CH3C6H4SO2Cl + HCl

상·하류 제품 정보

상류 원료

염화 o-톨루엔술폰산톨루엔클로로술폰산벤젠술포닐클로라이드

관련 반응

7,091건
반응 기록 만들기
HRID 853 반응식
HRID 853반응물로uspto-grants-1998_03
HRID 1890 반응식
HRID 1890반응물로uspto-grants-1998_03
HRID 1935 반응식
HRID 1935반응물로uspto-grants-1998_03
HRID 1936 반응식
HRID 1936반응물로uspto-grants-1998_03
HRID 1987 반응식
HRID 1987반응물로uspto-grants-1998_03
HRID 2010 반응식
HRID 2010반응물로uspto-grants-1998_03
HRID 2063 반응식
HRID 2063반응물로uspto-grants-1998_03
HRID 2211 반응식
HRID 2211반응물로uspto-grants-1998_03
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화합물 노트

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Vapor pressure, Pa at 25 °C: 0.16

1 [mm Hg] @88 °C

Physical Description · 3건

P-toluene sulfonylchloride appears as a white to gray powdered solid with a distinctive odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.

A white to gray solid; [CAMEO] Hygroscopic; [eChemPortal: SIDSUNEP] White or light yellow crystalline solid; [MSDSonline]

COLOURLESS-TO-YELLOW HYGROSCOPIC CRYSTALS WITH PUNGENT ODOUR.

물리화학적 성질

녹는점
65 · 65-69 °C(lit.)
끓는 점
134 °C10 · 134 °C10 mm Hg(lit.)
밀도
1 · 1,006 g/cm3
증기압
1 mm · 1 mm Hg ( 88 °C)
인화점
128 °C · 128 °C
저장 조건
30 °C · Store below +30°C.
용해도
0.2 g/mL, · 염화메틸렌: 0.2 g/mL, 투명
물리적 상태
결정성 분말
색상
하얀색
수용성
가수분해
Merck
14 · 14,9534
BRN
607898 · 607898
Henry's Law Constant
1 · 1.0×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
안정성
안정적인. 피해야 할 물질로는 강염기, 강산화제, 물 등이 있습니다. 수분에 민감합니다.
InChI
1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChIKey
YYROPELSRYBVMQ-UHFFFAOYSA-N
SMILES
Cc1ccc(cc1)S(Cl)(=O)=O
NIST
4 · Benzenesulfonyl chloride, 4-methyl-(98-59-9)
EPA
p-Toluenesulfonyl chloride (98-59-9)

화학적 성질

White to yellow solid.

Reactive Group
Acyl Halides, Sulfonyl Halides, and Chloroformates
UN ClassificationUN Hazard Class: 8; UN Pack Group: II
Chemical DangersDecomposes on heating. This produces toxic and corrosive fumes including sulfur oxides and hydrogen chloride. Reacts with water and moist air. This produces hydrogen chloride (see ICSC 0163).
Packaging and LabellingUnbreakable packaging. Put breakable packaging into closed unbreakable container.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesMet. Corr. 1 (20%)

안전 및 보호

Fire Fighting · 2건

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Use dry powder, carbon dioxide. NO water. NO foam.

First Aid Measures · 4건

Fresh air, rest.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

Rinse with plenty of water (remove contact lenses if easily possible). Refer immediately for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

First AidExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Safe StorageDry. Well closed. Store in an area without drain or sewer access.
Nonfire Spill ResponseExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Spillage Disposal · 1건

Personal protection: filter respirator for organic gases and particulates adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Sweep spilled substance into containers. Carefully collect remainder. Then store and dispose of according to local regulations.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Eye PreventionWear safety goggles or eye protection in combination with breathing protection if powder.
Fire PreventionNO open flames.
Inhalation RiskA harmful concentration of airborne particles can be reached quickly when dispersed, especially if powdered.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT DISPERSION OF DUST!

독성 정보

Adverse EffectsDermatotoxin - Skin burns.
Signs and Symptoms · 4건

Cough.

Redness. Pain.

Redness. Pain.

Sore throat.

ICSC Environmental DataThe substance is harmful to aquatic organisms.
Human Toxicity Excerpts · 3건

...PRODUCE SEVERE PRIMARY IRRITATION OF EYES, SKIN, OR RESP TRACT. DELAYED VESICATION IS NOT UNCOMMON. SENSITIZATION MAY ALSO OCCUR... /ACID HALIDES/

STRONG IRRITANT & VESICANT. /FROM TABLE/

WHILE CUMULATIVE TOXIC EFFECTS ARE THEORETICALLY POSSIBLE IF ORIGINAL ORG ACID IS ALSO KNOWN TO BE CUMULATIVE IN ACTION...IRRITANT PROPERTIES OF THE HALIDE PREVENT VOLUNTARY EXPOSURE TO SIGNIFICANT AMOUNTS... /ACID HALIDES/

Non-Human Toxicity Excerpts · 1건

REMSEN FAHLBERG SACCHARIN & ITS CONTAMINANTS (O-TOLUENE SULFONAMIDE (OTS), P-TOLUENE SULFONAMIDE (PTS), O-SULFAMOYL BENZOIC ACID, P-SULFAMOYL BENZOIC ACID) WERE TESTED FOR MUTAGENICITY. CONTAMINANTS OTS & ITS ISOMER PTS WERE MUTAGENIC IN AMES TEST & BASC TEST IN DROSOPHILA.

안전 데이터

wgk
1
tsca
TSCA listed
ridadr
UN 3261 8/PG 2
독성
LD50 orally in Rabbit: 4680 mg/kg
HS 번호
29049020
risk_code
34-29-41-38
hazard_code
C,Xi
safety_code
26-36/37/39-45-27-39
포장분류
II
위험 등급
8
기존화학 물질
KE-23481
F 고인화성물질
9-21
위험 참고 사항
Corrosive
Hazard Classifications
Eye Dam. 1Met. Corr. 1Skin Irrit. 2Skin Sens. 1
스토리지 클래스
8A - Combustible corrosive hazardous materials
유해 물질 데이터
98-59-9(Hazardous Substances Data)

하류 제품

C.I. 산성 레드 114산성오렌지색632-CHLOROETHYL P-TOLUENESULFONATEAMITRAZ METABOLITE HYDROCHLORIDETracid Brilliant Red BDodecyl 4-methylbenzenesulfonate(4S)-4-hydroxy-3-methyl-2-prop-2-ynyl-cyclopent-2-en-1-one메틸3-아미노-4-페닐티오펜-2-카르복실레이트N,N'-BIS(ETHYLENE)-P-TOLUENESULFONAMIDE자색 054 산염료1-이소퀴놀린카보나이트릴1-[(4-메틸페닐)설포닐]-1H-인돌-3-카발데하이드레바미졸1-[(4-Methylphenyl)sulfonyl]-1H-imidazoleFAST RED B SALTN-(p-Tolylsulphonyl)-L-glutamic acidBENPROPERINENORMEPERIDINE1-(3-Dimethylaminopropyl)-3-ethylcarbodiimideAcid Orange 67Boc-L-beta-HomoprolineBenzo-15-crown-5P-TOLUENESULFONIC ACID N-OCTADECYL ESTER5-메틸-L-트립토판N,N-BIS(2-클로로에틸)-P-톨루엔술폰아미드4-메틸페닐술포닐우레아토실하이드라자이드1,5-디아자비시클로[4.3.0]논-5-엔BENZYL GLYCIDYL ETHER4-페닐-1-(p-톨릴술포닐)피페리딘-4-카르복실산클로르다이메폼(클로르디메포름)2-Fluoroethyl 4-methylbenzenesulfonate디아잘에틸 P-톨루엔설포네이트(3R)-(+)-3-(디메틸아미노)피롤리딘산성레드1112,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATEACID YELLOW 76 (C.I. 18850)메틸 P-톨루엔 설포네이트N-에틸-파라-톨루엔설폰아마이드