ジエチル 3,4-ピロールジカルボキシラート

Diethyl 3,4-pyrroledicarboxylate

HCID 688199CAS 41969-71-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC
InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
分子式: C10H13NO4
平均分子量: 211.21 g/mol
単同位体質量: 211.0844579

名称と識別子

優先名称: Diethyl 3,4-pyrroledicarboxylate
IUPAC: diethyl 1H-pyrrole-3,4-dicarboxylate
現地名: ジエチル 3,4-ピロールジカルボキシラート
英語名: Diethyl 3,4-pyrroledicarboxylate
分子式: C10H13NO4
分子量: 211.21

名称と別名

41969-71-5Diethyl 3,4-pyrroledicarboxylateDTXSID90350829RefChem:587135DTXCID90301896628-329-0diethyl 1H-pyrrole-3,4-dicarboxylate3,4-diethyl 1H-pyrrole-3,4-dicarboxylateMFCD001920331H-pyrrole-3,4-dicarboxylic acid diethyl esterDiethyl pyrrole-3,4-dicarboxylateSCHEMBL4045529

名称をさらに表示

ジエチル 3,4-ピロールジカルボキシラートDiethyl 3,4-pyrroledicarboxylate 98%1H-Pyrrole-3,4-dicarboxylic acid, 3,4-diethyl ester

AS-39139CS-0308073EN300-106855DOWANOL(TM)PNBDiethyl-3,4-pyrroledicarboxyDiethyl-3,4-pyrroledicarboxylateRBA96971AKOS015898337

データベース識別子

CAS: 41969-71-5
PubChem CID: 688199
DTXSID: DTXSID90350829
EC Number: 628-329-0
Nikkaji: J1.633.473A

物性

構造計算による物性

XLogP: 1.1
極性表面積: 68.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 15
形式電荷: 0
複雑度: 218

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 147 · 147-149 °C (dec.) (lit.)
沸点: 373.5 · 373.5±22.0 °C(Predicted)
比重(密度): 1.196 · 1.196±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 13.83 · 13.83±0.50(Predicted)
InChI: 1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
InChIKey: QKXBVVVYILIRDO-UHFFFAOYSA-N
SMILES: CCOC(=O)c1c[nH]cc1C(=O)OCC

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 39 reports by companies from 2 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

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Diethyl 3,4-pyrroledicarboxylate may be used in the synthesis of trisubstituted pyrroles like diethyl 1-hydroxymethyl-3,4-pyrroledicarboxylate and diethyl 1-benzoyloxyrmethyl-3,4-pyrroledicarboxylate. It is also used to prepare pyrrole copolymer soft actuators with reduced electrochemical creep and actuating strain.

一般的な説明Diethyl 3,4-pyrroledicarboxylate (Diethyl 1H-pyrrole-3,4-dicarboxylate) is a 3,4-pyrrole dicarboxylic diester. It has been prepared by the hydrolysis of diethyl 1-benzoyl-3,4-pyrroledicarboxylate and confirmed by IR, NMR and mass spectra.