에틸 P-톨루엔설포네이트

Ethyl p-methylbenzenesulfonate

HCID 6638CAS 80-40-0

기본 정보

표준 SMILES
CCOS(=O)(=O)c1ccc(C)cc1
InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N
분자식
C9H12O3S
평균 분자량
200.26 g/mol
단동위원소 질량
200.05071524

이름 및 식별자

우선 이름
Ethyl p-methylbenzenesulfonate
IUPAC
ethyl 4-methylbenzenesulfonate
현지명
에틸 P-톨루엔설포네이트
영어명
Ethyl p-toluenesulfonate
분자식
C9H12O3S
분자량
200.25

이름 및 동의어

Ethyl p-toluenesulfonate80-40-0Ethyl 4-methylbenzenesulfonateEthyl tosylateEthyl p-tosylateETHYL P-METHYLBENZENESULFONATEBenzenesulfonic acid, 4-methyl-, ethyl esterEthyl p-TSp-Toluenesulfonic acid, ethyl esterEthyl-p-toluenesulfonateEthyl PTSEthyl 4-toluenesulfonate
이름 더 보기
에틸P-메틸벤젠설포네이트에틸P-톨루엔설포네이트에틸P-톨루엔설포네이트에틸 P-메틸벤젠설포네이트Ethyl para-toluenesulfonateMittel AEP4-METHYLBENZENESULFONIC ACID, ETHYL ESTERethylpts
p-Toluolsulfonsaeure aethyl esterNSC 8887toluene-4-sulfonic acid ethyl esterEthyl p-methyl benzenesulfonateCCRIS 10284-Methylbenzenesulfonic acid ethyl esterHSDB 5235EINECS 201-276-7

데이터베이스 식별자

CAS
80-40-0
PubChem CID
6638
DTXSID
DTXSID2058833
UNII
2160N0YURF
EC Number
201-276-7
Nikkaji
J3.853I

물성

구조 계산 물성

XLogP
1.8
극성 표면적
51.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
13

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
SpringerMaterials PropertiesDiamagnetic susceptibility
LogPLog kow = 1.81
Density1.17
Color/Form · 2건

MONOCLINIC CRYSTALS

MONOCLINIC PRISMS FROM ACETIC ACID, ETHYL ACETATE

Solubility · 2건

INSOL IN WATER; SOL IN ALC, ETHER, HOT ACETIC ACID

SOL IN HOT ETHYL ACETATE

물리화학적 성질

녹는점
29 · 29-33 °C(lit.)
끓는 점
158 · 158-162 °C10 mm Hg(lit.)
밀도
1.174 g/mL · 1.174 g/mL at 25 °C(lit.)
증기압
0.6 hPa · 0.6 hPa (14 °C)
굴절률
20 · n20/D 1.511(lit.)
인화점
316 °F · 316 °F

화학적 성질

Clear colorless to brownish liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.6% (1 of 169) of reports.

Danger

H301 (65.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 169 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzenesulfonic acid, 4-methyl-, ethyl ester

Benzenesulfonic acid, 4-methyl-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 3 (65.1%)

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

Non-Human Toxicity Excerpts · 4건

MUTAGENICITY: MUTATION RESEARCH 87: 211 (1981). DNA REPAIR-DEFICIENT BACTERIAL TESTS: POSITIVE.

65 MG/KG ADMIN SC TO BD RATS WEEKLY FOR 50 WK; 3/11 DEVELOPED LOCAL SARCOMAS AFTER 600 DAYS. /FROM TABLE/

Several direct acting mutagens were tested for mutagenic activity in adult Drosophila melanogaster when administered in feeding or as an injected dose. An inhibitor or cytochrome p450, 1-phenylimidazole, administered at concentrations of 2.5, 4 and 10 mmol, was not mutagenic in Drosophila. Methyl-p-toluenesulfonate applied orally was a weak mutagen. When administered simultaneously with 1-phenylimidazole, a concentration dependent increase was noted in mutagenic activity of methyl-p-toluenesulfonate. Following injection, mutagenesis by methyl-p-toluenesulfonate was considerable. Ethyl-p-toluenesulfonate demonstrated marginal mutagenesis in Drosophila when orally applied but was decidedly mutagenic on injection. Simultaneous treatment with 4 mmol 1-phenylimidazole and 1 mmole of ethyl-p-toluenesulfonate did not alter mutagenesis nor did treatment with diethylmaleate (glutathione depletion). Combined treatment with 2 mmol ethyl-p-toluenesulfonate and 2 mmol 1-phenylimidazole produced a statistically significant increase in mutagenesis. /It was concluded/ that weak mutagenesis by p-toluenesulfonates after feeding experiments compared to considerable effects after injection suggests metabolic deactivation in the gut.

The cancerogenic activity of 12 direct alkylating substances was tested in 535 BD rats. Local sarcomas were produced by the subcutaneous injections once a week of p-toluene sulfonic acid methylester. Only a jew tumors were observed following treatment with p-toluene sulfonic acid ethylester and p-toluenesulfonic acid butylester were not cancerogenic.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
XT6825000
ridadr
UN2811
HS 번호
29041000
risk_code
36/37/38-40-22

화학 및 산업

용도 및 제조

Uses · 2건

Used as plasticizer for cellulose acetate and as an ethylating agent; [Hawley]

PLASTICIZER FOR CELLULOSE ACETATE; ETHYLATING AGENT

General Manufacturing InformationBenzenesulfonic acid, 4-methyl-, ethyl ester: ACTIVE
응용 분야 · 2건

용도Ethyl p-toluenesulfonate can be used in the manufacture of organic synthesis, and also can be used as intermediate of methylation reagent and sensitive material. It also is flexibilizer of cellulose acetate.

일반 설명Ethyl p-toluenesulfonate (EPTS), used as a potent alkylating agent in the modern pharmaceutical industry, is classified as a potential genotoxic impurity. It is an alkyl sulfonate formed by the reaction of ethanol with p-toluenesulfonic acid during the production of active pharmaceutical ingredients. Because EPTS has the ability to alkylate DNA, it may pose risks such as carcinogenicity and teratogenicity; therefore, its content must be strictly controlled[1].

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

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