4,6-ジクロロピリダジン-3-カルボン酸エチル

Ethyl 4,6-dichloropyridazine-3-carboxylate

HCID 53428795

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 679406-03-2
標準SMILES: CCOC(=O)c1nnc(Cl)cc1Cl
InChIKey: MOWPWJUYSRHMHS-UHFFFAOYSA-N
分子式: C7H6Cl2N2O2
平均分子量: 221.04 g/mol
単同位体質量: 219.98063279

名称と識別子

優先名称: Ethyl 4,6-dichloropyridazine-3-carboxylate
IUPAC: ethyl 4,6-dichloropyridazine-3-carboxylate
現地名: 4,6-ジクロロピリダジン-3-カルボン酸エチル
英語名: Ethyl 4,6-dichloropyrridazine-3-carboxylate
分子式: C7H6Cl2N2O2
分子量: 221.04

名称と別名

ETHYL 4,6-DICHLOROPYRIDAZINE-3-CARBOXYLATE679406-03-2DTXSID40699912RefChem:343607DTXCID60650661MFCD115215703-Pyridazinecarboxylic acid, 4,6-dichloro-, ethyl esterEthyl4,6-dichloropyridazine-3-carboxylateSCHEMBL40197724,6-dichloro-pyridazine-3-carboxylic acid ethyl ester4,6-dichloropyridazine-3-carboxylic acid ethyl esterMOWPW

名称をさらに表示

4,6-ジクロロピリダジン-3-カルボン酸エチルEOS-615104,6-DICHLOROPYRIDAZINE-3-CARBOXYLATEEthyl 4,6-dichloro-3-pyridazinecarboxylateEthyl 4,6-dichloropyrridazine-3-carboxylate4,6-dichloroazine-3-carboxylic acidethyl ester4,6-Dichloropyrazine-3-carboxylic acid ethyl ester

7VD93H6Z2FSCHEMBL29739916AKOS015909522CS-W022681AC-37433DS-15310Ethyl 46-dichloropyridazine-3-carboxylateSY102386

データベース識別子

CAS: 679406-03-2
PubChem CID: 53428795
DTXSID: DTXSID40699912
UNII: 7VD93H6Z2F
EC Number: 879-758-7

物性

構造計算による物性

XLogP: 2
極性表面積: 52.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 191

物理化学的性質

沸点: 353.4 · 353.4±37.0 °C(Predicted)
比重(密度): 1.433 · 1.433±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: Acetonitrile (Slightly), Chloroform (Soluble), Methanol (Slightly)
酸解離定数(Pka): -2.18 · -2.18±0.10(Predicted)
外見: Low-Melting Solid
色: Brown to Very Dark Brown
InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-7(12)6-4(8)3-5(9)10-11-6/h3H,2H2,1H3
InChIKey: MOWPWJUYSRHMHS-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)=NN=C(Cl)C=C1Cl

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.