에틸4-메틸피롤-3-카복실레이트

Ethyl 4-methyl-1h-pyrrole-3-carboxylate

HCID 235044

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2199-49-7
표준 SMILES: CCOC(=O)c1c[nH]cc1C
InChIKey: MMDOYVVZUVZLHQ-UHFFFAOYSA-N
분자식: C8H11NO2
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.07897859

이름 및 식별자

우선 이름: Ethyl 4-methyl-1h-pyrrole-3-carboxylate
IUPAC: ethyl 4-methyl-1H-pyrrole-3-carboxylate
현지명: 에틸4-메틸피롤-3-카복실레이트
영어명: Ethyl 4-methylpyrrole-3-carboxylate
분자식: C8H11NO2
분자량: 153.18

이름 및 동의어

ethyl 4-methyl-1h-pyrrole-3-carboxylate2199-49-7DTXSID70284158RefChem:1084945DTXCID90235309ETHYL 4-METHYLPYRROLE-3-CARBOXYLATEMFCD000304174-methyl-1H-pyrrole-3-carboxylic acid ethyl esterETHYL4-METHYLPYRROLE-3-CARBOXYLATENSC35994SCHEMBL9696771H-Pyrrole-3-carboxylic acid, 4-methyl-, ethyl ester

이름 더 보기

에틸4-메틸피롤-3-카복실레이트3-CARBETHOXY-4-METHYLPYRROLE1,4-Benzenediamine,2,8-dibromo-Ethanone,1-(2-pyridinyl)-2-(9-quinolinyl)-4-Methyl-3-pyrrolecarboxylic acid ethyl ester

3-ethoxycarbonyl-4-methyl-pyrroleMMDOYVVZUVZLHQ-UHFFFAOYSA-NEthyl 4-methylpyrrol-3-carboxylate3-(ethoxycarbonyl)-4-methylpyrroleethyl 4-methyl-3-pyrrolecarboxylateEthyl 4-methylpyrrole 3-carboxylateNSC-35994AKOS015898212

데이터베이스 식별자

CAS: 2199-49-7
PubChem CID: 235044
DTXSID: DTXSID70284158
EC Number: 681-900-6
Nikkaji: J643.229H

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

LogP2.05

물리화학적 성질

녹는점: 72 · 72-75°C
끓는 점: 289.7 · 289.7±20.0℃ (760 Torr)
밀도: 1.106 · 1.106±0.06 g/cm3 (20 ºC 760 Torr)
인화점: 129 · 129.0±21.8℃
저장 조건: Sealed in dry,Room Temperature
용해도: 25 °C에서 · 25°C에서 약간 용해됨(2.3g/L)
산도 계수 (pKa): 15.72 · 15.72±0.50(Predicted)
InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,9H,3H2,1-2H3
InChIKey: MMDOYVVZUVZLHQ-UHFFFAOYSA-N
SMILES: N1C=C(C)C(C(OCC)=O)=C1

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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.