3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester (HCID 98424)

이름 및 식별자

우선 이름: 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
IUPAC: methyl 4-oxothiolane-3-carboxylate
영어명: Methyl 4-oxotetrahydrothiophene-3-carboxylate
분자식: C6H8O3S
분자량: 160.19

이름 및 동의어

2689-68-13-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester4-Carbomethoxy-3-thiophanoneMethyl tetrahydro-4-oxo-3-thiophenecarboxylateMethyl tetrahydro-4-oxo-3-thenoateEINECS 220-256-9NSC 127560DTXSID40863010RefChem:505469DTXCID20811695220-256-9Methyl 4-Oxotetrahydrothiophene-3-carboxylate

이름 더 보기

AKOS 926154-CARBOMETHOXYTETRAHYDRO-3-THIOPHENE3-Carbomethoxytetrahydrothiophene-4-oneMETHYL 3-OXOTETRAHYDROTHIOPHENE4-CARBOXYLATEMethyl-4-Oxo-Tetrahydro Thiphene-3-CarboxylateMethyl 4-oxotetrahydrothiophene-3-carboxylate ,97%Methyl 4-oxotetrahydrothiophene-3-carboxylate, 95+%

methyl 4-oxothiolane-3-carboxylateMFCD000523814-Carbomethoxytetrahydro-3-thiophenoneTetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester22097-90-1Methyl 3-oxotetrahydrothiophene-4-carboxylateNSC-127560Methyl4-oxo-tetrahydrothiophene-3-carboxylate

데이터베이스 식별자

CAS: 22097-90-1、2689-68-1
PubChem CID: 98424
DTXSID: DTXSID40863010
UNII: WEE9GZ2W2C
EC Number: 220-256-9
Nikkaji: J192.199A

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 68.7 Å²
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: 37 · 37-38 °C
끓는 점: 95 °C · 95 °C
밀도: 1.309 · 1.309±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 클로로포름에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 10.52 · 10.52±0.20(Predicted)
색상: 연노랑
InChI: InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3
InChIKey: LEAKUJFYXNILRB-UHFFFAOYSA-N
SMILES: C1SCC(=O)C1C(OC)=O
EPA: 3 · 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester (2689-68-1)

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (75%)

안전 데이터

tsca: TSCA listed
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

General Manufacturing Information3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester: INACTIVE

응용 분야

용도Methyl 4-oxotetrahydrothiophene-3-carboxylate is used in the preparation of a new class of neuroleptic agents.

상·하류 제품 정보

상류 원료

하류 제품

칸타리딘 메틸4-아미노티오펜-3-카르복실레이트 메틸3-옥소테트라하이드로페닐렌-2-카복실레이트 티에노[3,4-c]푸란-1,3(4H,6H)-디온 5,7-디히드로-2-메틸티에노[3,4-d]피리미딘-4-올

공급사50 곳

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]

연결된 노트

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3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester

기본 정보