2-METHYL-1H-PYRROLE-3-카르복실산에틸에스테르

Ethyl 2-methyl-3-pyrrolecarboxylate

HCID 136747CAS 936-12-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1cc[nH]c1C
InChIKey: DJDPDVJJTIGJTE-UHFFFAOYSA-N
분자식: C8H11NO2
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.07897859

이름 및 식별자

우선 이름: Ethyl 2-methyl-3-pyrrolecarboxylate
IUPAC: ethyl 2-methyl-1H-pyrrole-3-carboxylate
현지명: 2-METHYL-1H-PYRROLE-3-카르복실산에틸에스테르
영어명: 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester
분자식: C8H11NO2
분자량: 153.18

이름 및 동의어

ETHYL 2-METHYL-3-PYRROLECARBOXYLATERefChem:594468660-778-8ethyl 2-methyl-1H-pyrrole-3-carboxylate936-12-92-Methyl-1H-pyrrole-3-carboxylic acid ethyl esterETHYL 2-METHYLPYRROLE-3-CARBOXYLATEMFCD001017951H-Pyrrole-3-carboxylic acid, 2-methyl-, ethyl esterEthyl2-methyl-1H-pyrrole-3-carboxylate3-ethoxycarbonyl-2-methylpyrroleDTXSID20239476

이름 더 보기

2-METHYL-1H-PYRROLE-3-카르복실산에틸에스테르2-methylpyridine-3-ethyl formatePyrrole-3-carboxylic acid, 2-methyl-, ethyl ester1H-Pyrrole-3-carboxylicacid, 2-Methyl-, ethyl ester2-Methyl-1H-Pyrrole-3-Carboxylic Acid Ethyl Ester(WX618048)2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester≥ 97.5% (HPLC)TIANFU CHEM----2-METHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER

HMS1474F19CS-D1657AC-25658EN300-100936NSC81361ChemDiv3_000481HMS263-carbethoxy-2-methylpyrrole

데이터베이스 식별자

CAS: 936-12-9
PubChem CID: 136747
DTXSID: DTXSID20239476
ChEMBL: CHEMBL1892702
EC Number: 660-778-8
Nikkaji: J603.504C

물성

구조 계산 물성

XLogP: 1.3
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

SpringerMaterials PropertiesDiamagnetic susceptibility

물리화학적 성질

녹는점: 78 · 78-79 °C(Solv: ethanol (64-17-5))
끓는 점: 289.7 · 289.7±20.0 °C(Predicted)
밀도: 1.106 · 1.106
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 16.14 · 16.14±0.50(Predicted)
InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4-5,9H,3H2,1-2H3
InChIKey: DJDPDVJJTIGJTE-UHFFFAOYSA-N
SMILES: N1C=CC(C(OCC)=O)=C1C

화학적 성질

White to orange-red crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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.