イソシアン酸エトキシカルボニル

ethyl N-carbonylcarbamate

HCID 300166CAS 19617-43-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)N=C=O
InChIKey: VMVZGGPZNHFGKS-UHFFFAOYSA-N
分子式: C4H5NO3
平均分子量: 115.09 g/mol
単同位体質量: 115.02694302

名称と識別子

優先名称: ethyl N-carbonylcarbamate
IUPAC: ethyl N-(oxomethylidene)carbamate
現地名: イソシアン酸エトキシカルボニル
英語名: Ethoxycarbonyl isocyanate
分子式: C4H5NO3
分子量: 115.09

名称と別名

ethyl N-carbonylcarbamateRefChem:596323626-050-9Ethoxycarbonyl isocyanate19617-43-7Ethyl isocyanatoformateEthyl N-(oxomethylene)carbamateethyl N-(oxomethylidene)carbamateCarbonisocyanatidic acid, ethyl esterethyl carbonisocyanatidateMFCD00011719Ethoxycarbonylisocyanate

名称をさらに表示

イソシアン酸エトキシカルボニルイソシアナトギ酸エチルAURORA KA-7476CarbethoxyisocyanateEthoxycarbonyl isocyanate, GC 90%ETHOXYCARBONYL ISOCYANATE TECH 90%

ethyl isocyanatooateethylisocyanatoformateNSC174484SCHEMBL62671DTXSID80306153VMVZGGPZNHFGKS-UHFFFAOYSA-NGEO-01300SBB069471

データベース識別子

CAS: 19617-43-7
PubChem CID: 300166
DTXSID: DTXSID80306153
EC Number: 626-050-9
Nikkaji: J558.996G

物性

構造計算による物性

XLogP: 1.7
極性表面積: 55.7 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: 2
重原子数: 8
形式電荷: 0
複雑度: 125

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 25 °C/10 · 25 °C/10 mmHg (lit.)
比重(密度): 1.115 g/mL · 1.115 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.408(lit.)
闪点: 96 °F · 96 °F
貯蔵温度: 2 · 2-8°C
外見: 液体
比重: 1.115 · 1.115
色: 無色透明
InChI: 1S/C4H5NO3/c1-2-8-4(7)5-3-6/h2H2,1H3
InChIKey: VMVZGGPZNHFGKS-UHFFFAOYSA-N
SMILES: CCOC(=O)N=C=O

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 7 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 3080 6.1/PG 2
hs_code: 29291090
risk_code: 10-20/21/22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 7-16-26-36/37/39
hazard_class: 6.1(a)
packing_group: II
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

用途有機合成原料。

使用Ethyl isocyanatoformate was used in the synthesis of ethyl[(phenylamino)carbonyl]carbamate by reacting with aniline.

調製方法

純化方法Distil it twice from P2O5 (1-2g) through a small Vigreux column (p 11) and then through a 20-plate column. All fractional distillations should be under a vacuum. [Lamon J Heterocycl Chem 5 837 1968, Beilstein 3 H 36, 3 I 17.]