기본 정보
- 표준 SMILES
Cc1ccc(S(=O)(=O)Cl)cc1- InChIKey
YYROPELSRYBVMQ-UHFFFAOYSA-N- 분자식
- C7H7ClO2S
- 평균 분자량
- 190.65 g/mol
- 단동위원소 질량
- 189.98552814
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
이름 더 보기
데이터베이스 식별자
- CAS
98-59-9- PubChem CID
- 7397
- DTXSID
DTXSID1052660- UNII
- 027KYN78B4
- EC Number
- 202-684-8
- Nikkaji
- J3.580G
물성
구조 계산 물성
- 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
Density
1.3 g/cm³
1.33 @25 °C
Color/Form
CRYSTALS
TRICLINIC CRYSTALS FROM ETHER OR PETROLEUM ETHER
Solubility
INSOL IN WATER; FREELY SOL IN ALCOHOL, BENZENE, ETHER
Solubility in water: reaction
Melting Point
69-71 °C
69-71 °C
Vapor Pressure
Vapor pressure, Pa at 25 °C: 0.16
1 [mm Hg] @88 °C
Physical Description
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.
안전 및 규제
GHS 분류
GHS Classification
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
Chemical: Benzenesulfonyl chloride, 4-methyl-
Status: Active Update: 12-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13242
4-Toluenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Hazards Summary
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]
안전 및 보호
Fire Fighting
Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Use dry powder, carbon dioxide. NO water. NO foam.
First Aid Measures
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 .
Spillage Disposal
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.
독성 정보
Signs and Symptoms
Cough.
Redness. Pain.
Redness. Pain.
Sore throat.
Human Toxicity Excerpts
...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
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)
화학 및 산업
용도 및 제조
Uses
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
General Manufacturing Information
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
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
하류 제품
공급사50 곳
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