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기본 정보
- CAS
2689-69-2- 표준 SMILES
COC(=O)C1SCCC1=O- InChIKey
TUSSXVYKOOVOID-UHFFFAOYSA-N- 분자식
- C6H8O3S
- 평균 분자량
- 160.19 g/mol
- 단동위원소 질량
- 160.01941529
이름 및 식별자
- 우선 이름
- 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
- IUPAC
- methyl 3-oxothiolane-2-carboxylate
- 현지명
- 메틸3-옥소테트라하이드로페닐렌-2-카복실레이트
- 영어명
- Methyl 3-oxotetrahydrothiophene-2-carboxylate
- 분자식
- C6H8O3S
- 분자량
- 160.19
이름 및 동의어
2689-69-22-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl esterMethyl tetrahydro-3-oxo-2-thenoateEINECS 220-257-4DTXSID00863011RefChem:483788DTXCID80811696220-257-4Methyl 3-oxotetrahydrothiophene-2-carboxylatemethyl 3-oxothiolane-2-carboxylateMFCD00156156SCHEMBL3058001
이름 더 보기
메틸3-옥소테트라하이드로페닐렌-2-카복실레이트METHYL 3-OXOTETRAHYDROTHIOPHENE-2-CARBO&methyl tetrahydrothiophen-3-one-2-carboxylatetetrahydro-3-oxo-2-thiophenecarboxylicacimethylester3-Oxotetrahydrothiophene-2-carboxylic acid methyl ester3-ketotetrahydrothiophene-2-carboxylic acid methyl esterTetrahydro-3-oxo-2-thiophenecarboxylic acid methyl ester
methyl 3-oxo-2,3,4,5-tetrahydrothiophene-2-carboxylate97% (GCMS)AKOS005146183CS-W0143302-Methoxycarbonyl-3-oxotetrahydrothiopheneSY028006methyl3-oxo-tetrahydrothiophene-2-carboxylateNS00050046
데이터베이스 식별자
- CAS
2689-69-2- PubChem CID
- 102870
- DTXSID
DTXSID00863011- EC Number
- 220-257-4
- Nikkaji
- J192.200I
물성
구조 계산 물성보충 중
- XLogP
- 0.5
- 극성 표면적
- 68.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 166
물리화학적 성질
- 녹는점
- 38 °C · 38 °C (lit.)
- 끓는 점
- 232 · 232-254 °C/0.1 mmHg (lit.)
- 밀도
- 1.281 g/mL · 1.281 g/mL at 1.281 °C (lit.)
- 굴절률
- 20 · n20/D 1.511(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 11.11 · 11.11±0.20(Predicted)
- 수용성
- 물에 약간 용해됩니다.
- InChI
- 1S/C6H8O3S/c1-9-6(8)5-4(7)2-3-10-5/h5H,2-3H2,1H3
- InChIKey
- TUSSXVYKOOVOID-UHFFFAOYSA-N
- SMILES
- COC(=O)C1SCCC1=O
- EPA
- 2 · 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester (2689-69-2)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 InformationChemical: 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)；Skin Irrit. 2 (11.4%)；Eye Irrit. 2A (100%)；STOT SE 3 (11.4%)
규제 정보
Regulatory InformationChemical: 2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester
안전 데이터
화학 및 산업
용도 및 제조
General Manufacturing Information2-Thiophenecarboxylic acid, tetrahydro-3-oxo-, methyl ester: INACTIVE
응용 분야
용도Methyl 3-oxotetrahydrothiophene-2-carboxylate is used in the production of dihydro-thiophen-3-one.
상·하류 제품 정보
상류 원료
하류 제품
공급사60 곳
韶远科技(上海)有限公司4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
南京先景医药科技有限公司025-52760886 13073455575 · [email protected]
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