しゅう酸1-エチル

Monoethyl oxalate

HCID 74701

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 617-37-8
標準SMILES: CCOC(=O)C(=O)O
InChIKey: JRMAQQQTXDJDNC-UHFFFAOYSA-N
分子式: C4H6O4
平均分子量: 118.09 g/mol
単同位体質量: 118.02660867

名称と識別子

優先名称: Monoethyl oxalate
IUPAC: 2-ethoxy-2-oxoacetic acid
現地名: しゅう酸1-エチル
英語名: Oxalic acid 1-ethyl ester
分子式: C4H6O4
分子量: 118.09

名称と別名

617-37-8Monoethyl oxalateRefChem:10898282-ethoxy-2-oxoacetic acidOxalic Acid Ethyl Esteroxalic acid 1-ethyl esterEthyl hydrogen oxalateOxalic acid monoethyl esterMFCD00785870Ethanedioic acid 1-ethyl esterOxalsaureathylesteroxalic acid monoethylester

名称をさらに表示

しゅう酸1-エチルしゅう酸水素エチルxalic acid 1-ethyl ester(ethoxycarbonyl)formic acidOxalic acid Monoethyl ester 98%Oxalic acid hydrogen ethyl esterEthanedioic acid, Monoethyl ester

2-ethoxy-2-oxoaceticacidEthoxy(oxo)acetic acid #CS-W018770SY257067C75898Ethoxy(oxo)acetic acidJVC79HNA2M2-ethoxy-2-oxo-acetic acid

データベース識別子

CAS: 617-37-8
PubChem CID: 74701
DTXSID: DTXSID00275731
UNII: JVC79HNA2M
EC Number: 624-672-5
Nikkaji: J21.757C

物性

構造計算による物性

XLogP: 0.4
極性表面積: 63.6 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: 3
重原子数: 8
形式電荷: 0
複雑度: 107

物理化学的性質

融点: 195 °C · 195 °C (decomp)
沸点: 204.7 · 204.7±23.0 °C(Predicted)
比重(密度): 1.274 · 1.274±0.06 g/cm3(Predicted)
屈折率: 20 · n20/D1.424
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: soluble in DMSO, Ethyl Acetate
酸解離定数(Pka): 1.53 · 1.53±0.54(Predicted)
外見: Oil
色: Light Brown
InChI: 1S/C4H6O4/c1-2-8-4(7)3(5)6/h2H2,1H3,(H,5,6)
InChIKey: JRMAQQQTXDJDNC-UHFFFAOYSA-N
SMILES: CCOC(=O)C(O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P351+P338, P337+P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (100%)；Resp. Sens. 1 (100%)

安全データ

wgk: WGK 3
risk_code: 36-43
hazard_code: Xi
safety_code: 26-36/37
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1
ストレージクラス: 12 - Non Combustible Liquids

化学と産業

応用分野 · 1 件

使用Oxalic Acid Ethyl Ester is a useful synthetic intermediate. It is used to synthesize 2-substituted 3-aryl-4(3H)-quinazolinones with anticonvulsant activities. It is also used to prepare nonbenzamidine tetrazole derivatives as factor Xa inhibitors.

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化合物ノート

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