2-Thiopheneethanol tosylate

HCID 3682034

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 40412-06-4
표준 SMILES: Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N
분자식: C13H14O3S2
평균 분자량: 282.4 g/mol
단동위원소 질량: 282.03843665

이름 및 식별자

우선 이름: 2-Thiopheneethanol tosylate
IUPAC: 2-thiophen-2-ylethyl 4-methylbenzenesulfonate
영어명: 2-(2-thienyl)ethyl toluene-p-sulphonate
분자식: C13H14O3S2
분자량: 282.38

이름 및 동의어

40412-06-42-(2-Thienyl)ethyl toluene-p-sulphonate2-Thiopheneethanol Tosylate2-(2-Thienyl)ethyl Toluene-p-sulfonateDKB7RKL3U8EINECS 254-911-52-Thiopheneethanol, 2-(4-methylbenzenesulfonate)DTXSID801934292-THIENYLETHYL P-TOLUENESULFONATE2-Thiopheneethanol, 4-methylbenzenesulfonateRefChem:483792DTXCID40115920

이름 더 보기

Clopidogrel Impurity 32200G/1KG/5KGS2-(Thiophen-2-yl)2-(2-thienyl)ethyl t2-(2-Thienyl)ethyl Tosylate2-(2-Thiophene)ethanol Tosylate2-(thiophen-2-yl)ethyl 4-methylbe

254-911-52-(Thiophen-2-yl)ethyl 4-methylbenzenesulfonate2-(2-THIENYL)ETHYL 4-METHYLBENZENESULFONATE2-thiophen-2-ylethyl 4-methylbenzenesulfonateMFCD05150366Clopidogrel Impurity 132-(2-Thienyl)ethyl p-Toluenesulfonate2-(thiophen-2-yl)ethyl 4-methylbenzene-1-sulfonate

데이터베이스 식별자

CAS: 40412-06-4
PubChem CID: 3682034
DTXSID: DTXSID80193429
UNII: DKB7RKL3U8
EC Number: 254-911-5
Nikkaji: J332.414A

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 80 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 340

물리화학적 성질

녹는점: 30 to · 30.0 to 34.0 °C
끓는 점: 433.2 · 433.2±33.0 °C(Predicted)
밀도: 1.28 · 1.280±0.06 g/cm3(Predicted)
증기압: 0 · 0-0Pa at 20-25℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
색상: 옅은 노란색에서 옅은 갈색까지 저융점
InChI: InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N
SMILES: C1=CSC(CCOS(=O)(=O)C2C=CC(C)=CC=2)=C1
LogP: 2.8 at · 2.8 at 20℃

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

H411 (60%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 5 reports by companies.；There is 1 notification provided by 3 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 26-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26173

Hazard Classes and CategoriesAquatic Chronic 2 (60%)

규제 정보

Regulatory InformationStatus: Active Update: 26-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/26173

안전 데이터

HS 번호: 2934.99.4400

화학 및 산업

응용 분야 · 2건

용도2-(2-thienyl)ethyl toluene-p-sulphonate is an important intermediate of the synthetic drug clopidogrel. Clopidogrel is a new and effective medicament for resisting platelet aggregation. Clinically, it is widely used in the treatment and prevention of myocardial infarction, cardiovascular and cerebrovascular diseases, etc.

용도Intermediate in the preparation of Rotigotine