イソシアナトホスホン酸ジエチル

Phosphorisocyanatidic acid, diethyl ester

HCID 580184

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 20039-33-2
標準SMILES: CCOP(=O)(N=C=O)OCC
InChIKey: BSCBJDQIQBYMBT-UHFFFAOYSA-N
分子式: C5H10NO4P
平均分子量: 179.11 g/mol
単同位体質量: 179.0347448

概要

structure given in first source

名称と識別子

優先名称: Phosphorisocyanatidic acid, diethyl ester
IUPAC: 1-[ethoxy(isocyanato)phosphoryl]oxyethane
現地名: イソシアナトホスホン酸ジエチル
英語名: DIETHOXYPHOSPHINYL ISOCYANATE
分子式: C5H10NO4P
分子量: 179.11

名称と別名

20039-33-2Diethoxyphosphoryl isocyanatePhosphorisocyanatidic acid, diethyl esterDEPICRefChem:133361Diethyl isocyanatidophosphateDiethoxyphosphinyl isocyanate1-[ethoxy(isocyanato)phosphoryl]oxyethaneDiethyl isocyanatophosphateMFCD00075544Diethyl phosphorisocyanatidateBRN 0387642

名称をさらに表示

ホスホルイソシアナチド酸ジエチルジエトキシホスフィノイルイソシアナートジエトキシホスフィニルイソシアナートイソシアナトホスホン酸ジエチルdiethoxyphosphorylisocyanatediethoxyphosphorylimino-keto-methanephosphorisocyanatidicacid,diethylester1-(ethoxy-isocyanatophosphoryl)oxyethane1-(ethoxy-isocyanato-phosphoryl)oxyethane

Diethyl isocyanatidophosphate #SCHEMBL1137597Diethyl phosphor(isocyanatidate)DTXSID20942039ALBB-015024AKOS005174969

データベース識別子

CAS: 20039-33-2
PubChem CID: 580184
DTXSID: DTXSID20942039
EC Number: 626-051-4
Nikkaji: J526.409J

物性

構造計算による物性

XLogP: 1.3
極性表面積: 65 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 11
形式電荷: 0
複雑度: 189

物理化学的性質

沸点: 85 · 85-87 °C10 mm Hg(lit.)
比重(密度): 1.165 g/mL · 1.165 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.416(lit.)
闪点: 119 °F · 119 °F
外見: liquid
色: Colourless
InChI: 1S/C5H10NO4P/c1-3-9-11(8,6-5-7)10-4-2/h3-4H2,1-2H3
InChIKey: BSCBJDQIQBYMBT-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)N=C=O

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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, 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 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
rtecs: TD1250000
ridadr: UN 3080 6.1/PG 2
毒性: mouse,LD50,oral,4080mg/kg (4080mg/kg),Ecotoxicology and Environmental Safety. Vol. 17, Pg. 258, 1989.
hs_code: 2931499090
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn
safety_code: 16-23-26-28-36/37/39
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye 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

使用Diethoxyphosphinyl Isocyanate is an intermediate for organic synthesis. Diethoxyphosphinyl Isocyanate is toxic, cytogenetic and embryotoxic to different mice strains.

一般的な説明Diethoxyphosphinyl isocyanate is an isocyanate derivative. It has been investigated for its performance as film forming electrolyte additive in propylene carbonate (PC) and EC/EMC-based electrolytes.

調製方法 · 1 件

製造方法A solution of diethyl phosphoramidate (30.6 g, 0.2 mol) in tetrachloromethane (50 mL) was slowly added dropwise with stirring and efficient external cooling to a solution of oxalyl chloride (27.9 g, 0.22 mol) in the same solvent (150 mL). The reaction temperature was kept at -5 to 0 °C. After completion of the addition, the temperature of the mixture was slowly increased to 50 °C and this was maintained for 1 h. The mixture was then cooled to room temperature, filtered, and concentrated in vacuo. The residual liquid product was distilled in vacuo (bp 85–87 °C/10 Torr); yield 22.9 g (64%).