에틸5-플루오로인돌-2-카르복실레이트

ethyl 5-fluoro-1H-indole-2-carboxylate

HCID 2727899

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 348-36-7
표준 SMILES: CCOC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: VIKOQTQMWBKMNA-UHFFFAOYSA-N
분자식: C11H10FNO2
평균 분자량: 207.2 g/mol
단동위원소 질량: 207.06955678

이름 및 식별자

우선 이름: ethyl 5-fluoro-1H-indole-2-carboxylate
IUPAC: ethyl 5-fluoro-1H-indole-2-carboxylate
현지명: 에틸5-플루오로인돌-2-카르복실레이트
영어명: Ethyl 5-fluoroindole-2-carboxylate
분자식: C11H10FNO2
분자량: 207.2

이름 및 동의어

348-36-7ethyl 5-fluoro-1H-indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-fluoro-, ethyl esterDTXSID50369477RefChem:595774DTXCID00320513609-032-5Ethyl 5-fluoroindole-2-carboxylate5-Fluoroindole-2-carboxylic acid ethyl ester2-carbethoxy-5-fluoroindoleMFCD00152076Maybridge1_006190

이름 더 보기

에틸5-플루오로인돌-2-카르복실레이트Ethyl 5-fluoroindole2-ETHYLFORMATE-5-FLUOROINDOLEEthyl 5- fluoroindole -2- formateEthyl 5-fluoroindole-2-carboxylate 96%5-Fluoro-2-indolecarboxylic acid ethyl5-Fluoroindole-2-carboxylic acid ethyl este

STK282100AKOS001476058NCGC00341411-01Ethyl 5-fluoroindole-2-carboxylate, 96%EN300-112766AB01332088-025-F-ICA-OEtFT-0626126

데이터베이스 식별자

CAS: 348-36-7
PubChem CID: 2727899
DTXSID: DTXSID50369477
EC Number: 609-032-5
Nikkaji: J2.414.556E

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 247

물리화학적 성질

녹는점: 146 · 146-150 °C
끓는 점: 345.9 · 345.9±22.0 °C(Predicted)
밀도: 1.291 · 1.291±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 14.17 · 14.17±0.30(Predicted)
색상: 흰색에서 노란색, 주황색으로
BRN: 170254 · 170254
InChI: 1S/C11H10FNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey: VIKOQTQMWBKMNA-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc2cc(F)ccc2[nH]1

화학적 성질

light yellow powder

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 3 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
HS 번호: 2933998090
risk_code: 36/37/38
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for preparation of antitumor agents 1 Reactant for preparation of antihyperlipidemic agents 2 Reactant for preparation of factor Xa inhibitors 3 Reactant for preparation of potential antiarrhythmic agents 4 Reactant for preparation of inhibitors of the cytosolic phospholipase A2 5 Reactant for preparation of thromboxane receptor antagonist and thromboxane synthase inhibitor via Mitsunobu reaction 6