4,6-ジクロロ-3-ピリジンカルボン酸エチル

Ethyl 4,6-dichloropyridine-3-carboxylate

HCID 600045CAS 40296-46-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1cnc(Cl)cc1Cl
InChIKey: AAUBVINEXCCXOK-UHFFFAOYSA-N
分子式: C8H7Cl2NO2
平均分子量: 220.05 g/mol
単同位体質量: 218.98538382

名称と識別子

優先名称: Ethyl 4,6-dichloropyridine-3-carboxylate
IUPAC: ethyl 4,6-dichloropyridine-3-carboxylate
現地名: 4,6-ジクロロ-3-ピリジンカルボン酸エチル
英語名: Ethyl 4,6-dichloronicotinate
分子式: C8H7Cl2NO2
分子量: 220.05

名称と別名

ethyl 4,6-dichloropyridine-3-carboxylateRefChem:595129803-915-0Ethyl 4,6-dichloronicotinate40296-46-64,6-Dichloronicotinic acid ethyl esterMFCD002344084,6-Dichloropyridine-3-carboxylic acid ethyl ester4,6-dichloro-nicotinic acid ethyl ester2,4-dichloro-5-carbethoxypyridineCS-W002558HY-W002558

名称をさらに表示

4,6-ジクロロ-3-ピリジンカルボン酸エチル4,6-ジクロロニコチン酸エチル4,6-ジクロロピリジン-3-カルボン酸エチルエチル 4,6-ジクロロピリジン-3-カルボキシラートNovobiocin Impurity 5Ethyl 4,6-dichloronitinateEthy14,6-dichloronicotinateEthyl 4,6-dicholoronicotinateEthyl 4,6-Dichloronicotinate >2,4-Dichloro-5-carbethoxypyridineEthyl 4,6-dichloronicotinate ,97%ethyl 4,6-dichloronicotinate (en)

E1068ETHYL 2,4-DICHLOROPYRIDINE-5-CARBOXYLATEEthyl4,6-DiChloronicotinate3-PYRIDINECARBOXYLIC ACID, 4,6-DICHLORO-, ETHYL ESTERFT-0617243ETHYL 4,6-DICHLORO-3-PYRIDINECARBOXYLATESCHEMBL190973orb2940434

データベース識別子

CAS: 40296-46-6
PubChem CID: 600045
DTXSID: DTXSID40344874
EC Number: 803-915-0
Nikkaji: J89.349H

物性

構造計算による物性

XLogP: 2.7
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: 189

物理化学的性質

融点: 32 · 32-34°
沸点: 85 °C/0.01mmHg · 85°C/0.01mmHg(lit.)
比重(密度): 1.367 · 1.367±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: メタノールに可溶。
酸解離定数(Pka): -1.24 · -1.24±0.10(Predicted)
外見: 液体
色: 黄色
InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2H2,1H3
InChIKey: AAUBVINEXCCXOK-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(Cl)=C1C(OCC)=O

化学的性質

化学的特性White solid

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 29339900
risk_code: 36/37/38
safety_code: 26-36
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用Ethyl 4,6-dichloronicotinate is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals, and dyestuffs. It is also used as a fine chemical intermediate. Ethyl-4,6-dichloronicotinate could be used as a starting material to synthesize 6-chlorothieno[3,2-c]pyridine-2-carbohydrazide-hydrazone subsidiaries[1].