3,4-디히드록시-티오펜-2,5-디카르복실산디에틸에스테르

3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester

HCID 245503CAS 1822-66-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1sc(C(=O)OCC)c(O)c1O
InChIKey: YOKOBAHUBJPMGP-UHFFFAOYSA-N
분자식: C10H12O6S
평균 분자량: 260.27 g/mol
단동위원소 질량: 260.0354591

이름 및 식별자

우선 이름: 3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester
IUPAC: diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
현지명: 3,4-디히드록시-티오펜-2,5-디카르복실산디에틸에스테르
영어명: 3,4-Dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester
분자식: C10H12O6S
분자량: 260.27

이름 및 동의어

3,4-dihydroxy-thiophene-2,5-dicarboxylic acid diethyl esterRefChem:486229623-934-61822-66-8Diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl esterMFCD03094035Diethyl 3,4-dihydroxy-thiophene-2,5-dicarboxylateC10H12O6S2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate2,5-THIOPHENEDICARBOXYLIC ACID, 3,4-DIHYDROXY-, 2,5-DIETHYL ESTER2,5-dicarbethoxy-3,4-dihydroxythiophene

이름 더 보기

3,4-디히드록시-티오펜-2,5-디카르복실산디에틸에스테르DicetolNSC 57502dihydroxythiophen3,4-Dihydroxy-2,5-dicarbethoxythiophene3,4-DIHYDROXY-THIOPHENE-2,5-DICARBOXYLIC2,5-Bis(ethoxycarbonyl)thiophene-3,4-diol2,5-Diethoxycarbonyl-3,4-dihydroxythiopheneiethyl3,4-dihydroxythiophene-2,5-dicarboxylateDiethyl 3,4-dihydroxythiophen-2,5-dicarboxylateDiethyl 3,4-dihydroxy-2,5-thiophenedicarboxylate

3,4-Dihydroxythiophene-2,5-dicarboxylic aciddiethyl esterethyl 5-(ethoxycarbonyl)-3,4-dihydroxythiophene-2-carboxylateNSC575022,5-Thiophenedicarboxylic acid, 3,4-dihydroxy-, diethyl esterDiethyl3,4-dihydroxythiophene-2,5-dicarboxylateSCHEMBL1141274DTXSID80288763YOKOBAHUBJPMGP-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 1822-66-8
PubChem CID: 245503
DTXSID: DTXSID80288763
EC Number: 623-934-6
Nikkaji: J651.768D

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 121 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 6
무거운 원자 수: 17
형식 전하: 0
복잡도: 267

물리화학적 성질

녹는점: 132 · 132-135 °C(lit.)
끓는 점: 153 °C · 153 °C
밀도: 1.017 g/mL · 1.017 g/mL at 25 °C
굴절률: 20 · n20/D 1.4589
인화점: 150 °F · 150 °F
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 8.4 · 8.40±0.20(Predicted)
InChI: InChI=1S/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3
InChIKey: YOKOBAHUBJPMGP-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)SC(C(OCC)=O)=C(O)C=1O

화학적 성질

Pale yellow to white solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
HS 번호: 2934999090
risk_code: 61-20/21-36-36/37/38
hazard_code: T,Xi
safety_code: 53-45-36-26-36/37

화학 및 산업

응용 분야

용도3,4-Dihydroxythiophene-2,5-dicarboxylic Acid Diethyl Ester is an intermediate used to prepare alkylenedioxythiophene monomers to obtain electrochromic conducting polymers.