디에틸3,4-피롤디카르복실레이트

Diethyl 3,4-pyrroledicarboxylate

HCID 688199

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 41969-71-5
표준 SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC
InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
분자식: C10H13NO4
평균 분자량: 211.21 g/mol
단동위원소 질량: 211.0844579

이름 및 식별자

우선 이름: Diethyl 3,4-pyrroledicarboxylate
IUPAC: diethyl 1H-pyrrole-3,4-dicarboxylate
현지명: 디에틸3,4-피롤디카르복실레이트
영어명: Diethyl 3,4-pyrroledicarboxylate
분자식: C10H13NO4
분자량: 211.21

이름 및 동의어

41969-71-5Diethyl 3,4-pyrroledicarboxylateDTXSID90350829RefChem:587135DTXCID90301896628-329-0diethyl 1H-pyrrole-3,4-dicarboxylate3,4-diethyl 1H-pyrrole-3,4-dicarboxylateMFCD001920331H-pyrrole-3,4-dicarboxylic acid diethyl esterDiethyl pyrrole-3,4-dicarboxylateSCHEMBL4045529

이름 더 보기

디에틸3,4-피롤디카르복실레이트Diethyl 3,4-pyrroledicarboxylate 98%1H-Pyrrole-3,4-dicarboxylic acid, 3,4-diethyl ester

AS-39139CS-0308073EN300-106855DOWANOL(TM)PNBDiethyl-3,4-pyrroledicarboxyDiethyl-3,4-pyrroledicarboxylateRBA96971AKOS015898337

데이터베이스 식별자

CAS: 41969-71-5
PubChem CID: 688199
DTXSID: DTXSID90350829
EC Number: 628-329-0
Nikkaji: J1.633.473A

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 68.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 218

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 147 · 147-149 °C (dec.) (lit.)
끓는 점: 373.5 · 373.5±22.0 °C(Predicted)
밀도: 1.196 · 1.196±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 13.83 · 13.83±0.50(Predicted)
InChI: 1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Diethyl 3,4-pyrroledicarboxylate may be used in the synthesis of trisubstituted pyrroles like diethyl 1-hydroxymethyl-3,4-pyrroledicarboxylate and diethyl 1-benzoyloxyrmethyl-3,4-pyrroledicarboxylate. It is also used to prepare pyrrole copolymer soft actuators with reduced electrochemical creep and actuating strain.

일반 설명Diethyl 3,4-pyrroledicarboxylate (Diethyl 1H-pyrrole-3,4-dicarboxylate) is a 3,4-pyrrole dicarboxylic diester. It has been prepared by the hydrolysis of diethyl 1-benzoyl-3,4-pyrroledicarboxylate and confirmed by IR, NMR and mass spectra.