CAS 1452-94-4 Ethyl chloronicotinate (HCID 2796614)

기본 정보

CAS: 1452-94-4
표준 SMILES: CCOC(=O)c1cccnc1Cl
InChIKey: PMIMPBYTPPRBGD-UHFFFAOYSA-N
분자식: C8H8ClNO2
평균 분자량: 185.61 g/mol
단동위원소 질량: 185.02435618

이름 및 식별자

우선 이름: Ethyl chloronicotinate
IUPAC: ethyl 2-chloropyridine-3-carboxylate
영어명: Ethyl 2-chloronicotinate
분자식: C8H8ClNO2
분자량: 185.61

이름 및 동의어

ethyl 2-chloronicotinate1452-94-43-Pyridinecarboxylic acid, 2-chloro-, ethyl esterethyl chloronicotinate7C4MMV3FW4DTXSID20383842Ethyl chloronicotinate [USP]Flunixin meglumine impurity C [EP]Ethyl chloronicotinate (USP)FLUNIXIN MEGLUMINE IMPURITY C [EP IMPURITY]FLUNIXIN MEGLUMINE IMPURITY C (EP IMPURITY)RefChem:596152

이름 더 보기

AVAC-001oronicotinateEthyl 2-chloronicotiFlunixin EP Impurity CEthyl 2-chloronicotiteEhtyl 2-chloronicotinateethy-2-chloroisonicoitateEthyl2-Chloronicotinate>Flunixin Related CoMpound C

Flunixin meglumine impurity CDTXCID90334866642-298-0ethyl 2-chloropyridine-3-carboxylate2-Chloronicotinic Acid Ethyl EsterETHYL-2-CHLORONICOTINATEMFCD006741292-Chloro-3-pyridinecarboxylic Acid Ethyl Ester

데이터베이스 식별자

CAS: 1452-94-4
PubChem CID: 2796614
DTXSID: DTXSID20383842
UNII: 7C4MMV3FW4
EC Number: 642-298-0
Nikkaji: J284.414A

물성

구조 계산 물성

XLogP: 2
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 68 C · 68 C
끓는 점: 78 °C · 78°C (0.1 mmHg)
밀도: 1.2445 g/cm3 · 1.2445 g/cm3(Temp: 25 °C)
굴절률: 1.521 · 1.5210-1.5250
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): -1.32 · -1.32±0.10(Predicted)
물리적 상태: Liquid
색상: Colorless to Light yellow to Light orange
주요 응용: 제약
InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3
InChIKey: PMIMPBYTPPRBGD-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC=C1C(OCC)=O

화학적 성질

Light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (20%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.