에틸피롤-2-카르복실레이트

Ethyl 1H-pyrrole-2-carboxylate

HCID 255670

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2199-43-1
표준 SMILES: CCOC(=O)c1ccc[nH]1
InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N
분자식: C7H9NO2
평균 분자량: 139.15 g/mol
단동위원소 질량: 139.06332853

개요

Ethyl 2-pyrrolecarboxylate is a member of pyrroles.

이름 및 식별자

우선 이름: Ethyl 1H-pyrrole-2-carboxylate
IUPAC: ethyl 1H-pyrrole-2-carboxylate
현지명: 에틸피롤-2-카르복실레이트
영어명: Ethyl pyrrole-2-carboxylate
분자식: C7H9NO2
분자량: 139.15

이름 및 동의어

Ethyl 1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylic acid, ethyl esterRefChem:593392630-742-6InChI=1/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H2199-43-1Ethyl pyrrole-2-carboxylateEthyl 2-pyrrolecarboxylateMFCD00817049ethylpyrrole-2-carboxylate1H-pyrrole-2-carboxylic acid ethyl esterethyl-pyrrole-2-carboxylate

이름 더 보기

에틸피롤-2-카르복실레이트NSC 81360RARECHEM AL BI 0174SALOR-INT L305596-1EA2-EthoxycarbonylpyrroleEthylpyrrole-2-carboxilate

Pyrrole-2-carboxylic acid, ethyl ester82UQX6WL9NCHEMBL4175237Ethyl 1H-pyrrole-2-carboxylate #BDBM50277521NSC-81360Ethyl pyrrole-2-carbonate2-(Ethoxycarbonyl)-1H-pyrrole

데이터베이스 식별자

CAS: 2199-43-1
PubChem CID: 255670
DTXSID: DTXSID90292290
ChEMBL: CHEMBL4175237
ChEBI: CHEBI:166576
UNII: 82UQX6WL9N
EC Number: 630-742-6
Nikkaji: J110.503E

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 125

실험 및 물리화학적 성질

LogP1.73

물리화학적 성질

녹는점: 37 · 37-39°C
끓는 점: 70 °C · 70°C 0,8mm
밀도: 1.139 · 1.139±0.06 g/cm3(Predicted)
인화점: 70 °C/0.8mm · 70°C/0.8mm
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 15.25 · 15.25±0.50(Predicted)
색상: 흰색에서 노란색, 주황색으로
BRN: 2645 · 2645
InChI: InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChIKey: PAEYAKGINDQUCT-UHFFFAOYSA-N
SMILES: N1C=CC=C1C(OCC)=O
LogP: 1.73 · 1.730 (est)

화학적 성질

Ethyl pyrrole-2-carboxylate is white or light yellow crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.7%): 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 43 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 (97.7%)

안전 데이터

wgk: WGK 3
HS 번호: 2933998090
risk_code: 41
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Ethyl pyrrole-2-carboxylate is a pyrole derivative used in the preparation of heterocyclic bioactive agents and other pharmaceutical compounds. A catalyst in olefin polymerization.