CAS 49608-01-7 Ethyl 6-chloronicotinate (HCID 2799611)

이름 및 식별자

우선 이름: Ethyl 6-chloronicotinate
IUPAC: ethyl 6-chloropyridine-3-carboxylate
영어명: Ethyl 6-chloronicotinate
분자식: C8H8ClNO2
분자량: 185.61

이름 및 동의어

Ethyl 6-chloronicotinate49608-01-73-PYRIDINECARBOXYLIC ACID, 6-CHLORO-, ETHYL ESTERDTXSID60384090RefChem:344552DTXCID70335114610-463-6Ethyl 6-chloropyridine-3-carboxylate6-chloronicotinic acid ethyl esterEthyl 6-chloro-3-pyridinecarboxylate6-chloro-nicotinic acid ethyl esterMFCD00082739

이름 더 보기

6-chloro ethyl sMokeEthyl 6-chloronicoti6-Chloronictinic AcidEthyl 6-chloronicotitethyl 6-chloronicotinateEthyl6-Chloronicotinate>Ethyl6-chloronicotinate,97%Ethyl 6-Chloro-3-nicotinate

ethyl 2-chloro-5-pyridinecarboxylateEthyl6-chloronicotinate6-chloro nicotinic acid ethyl esterEthyl-6-chloronicotinateEthyl 6-chloronicotinoateethyl 6-chloro nicotinateethyl 6-chloro-nicotinateethyl-6-chloro-nicotinate

데이터베이스 식별자

CAS: 49608-01-7
PubChem CID: 2799611
DTXSID: DTXSID60384090
UNII: 67M9L9VQH4
EC Number: 610-463-6
Nikkaji: J1.555.222K

물성

구조 계산 물성

XLogP: 2.3
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: 26 · 26-30 °C(lit.)
끓는 점: 98 °C · 98 °C
밀도: 1.245 · 1.245±0.06 g/cm3(Predicted)
굴절률: 1.522 · 1.522
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -1.95 · -1.95±0.10(Predicted)
색상: 무색~회백색 오일
BRN: 4742175 · 4742175
InChI: 1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
InChIKey: ILDJJTQWIZLGPO-UHFFFAOYSA-N
SMILES: CCOC(=O)c1ccc(Cl)nc1

화학적 성질

White to light yellow solid or colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (96.3%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Ethyl 6-chloronicotinate is a nicotinic acid derivative used in the preparation of potent H3 receptor antagonists.

일반 설명Ethyl 6-chloropyridine-3-carboxylate (Ethyl-6-chloronicotinate, E-6-ClN) undergoes direct amidation on reacting with benzylamine in the presence lanthanum trifluoromethanesulfonate La(OTf)3. The structural and physicochemical properties of E-6-ClN have been investigated based on its spectroscopic data, time-dependent density functional theory and density of state diagrams.