CAS 3998-88-7 Ethyl 2-Chloro-6-methylisonicotinate (HCID 22625009)

基本情報

CAS: 3998-88-7
標準SMILES: CCOC(=O)c1cc(C)nc(Cl)c1
InChIKey: UMAAIDIASQFLTF-UHFFFAOYSA-N
分子式: C9H10ClNO2
平均分子量: 199.63 g/mol
単同位体質量: 199.04000624

名称と識別子

優先名称: Ethyl 2-Chloro-6-methylisonicotinate
IUPAC: ethyl 2-chloro-6-methylpyridine-4-carboxylate
現地名: 2-クロロ-6-メチルイソニコチン酸エチル
英語名: Ethyl 2-chloro-6-methylpyridine-4-carboxylate, 97%
分子式: C9H10ClNO2
分子量: 199.63

名称と別名

ethyl 2-chloro-6-methylisonicotinateRefChem:594296670-297-53998-88-7ETHYL 2-CHLORO-6-METHYLPYRIDINE-4-CARBOXYLATE2-Chloro-6-methylpyridine-4-carboxylic acid ethyl esterMFCD09842151ethyl 2-chloro-6-methyl-4-pyridinecarboxylate2-chloro-6-methylisonicotinic acid ethyl ester2-chloro-6-methyl-isonicotinic acid ethyl esterSCHEMBL1179728DTXSID70627046

名称をさらに表示

2-クロロ-6-メチルイソニコチン酸エチル2-クロロ-6-メチルピリジン-4-カルボン酸エチルEthyl 2-chloro-6-methylpyridine-4-carboxylate, 97%Ethyl 2-chloro-6-methylpyridine-4-carboxylate, 97%4-Pyridinecarboxylic acid, 2-chloro-6-Methyl-, ethyl esterJR-14076, Ethyl 2-chloro-6-methylpyridine-4-carboxylate, 97%

UMAAIDIASQFLTF-UHFFFAOYSA-Nethyl2-chloro-6-methylisonicotinateSBB065620AKOS015891753CS-W010497DS-16894SY006034DB-027613

データベース識別子

CAS: 3998-88-7
PubChem CID: 22625009
DTXSID: DTXSID70627046
EC Number: 670-297-5

物性

構造計算による物性

XLogP: 2.4
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 186

物理化学的性質

融点: 65 · 65-67°C
沸点: 107 °C/1.5mm · 107°C/1.5mm
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
闪点: 107 °C/1.5mm · 107°C/1.5mm
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): -0.14 · -0.14±0.10(Predicted)
色: White to Almost white
InChI: 1S/C9H10ClNO2/c1-3-13-9(12)7-4-6(2)11-8(10)5-7/h4-5H,3H2,1-2H3
InChIKey: UMAAIDIASQFLTF-UHFFFAOYSA-N
SMILES: O=C(OCC)C1=CC(Cl)=NC(C)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.