(1-シアノエチル)ホスホン酸ジエチル

Diethyl (1-cyanoethyl)phosphonate

HCID 282103CAS 29668-61-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOP(=O)(OCC)C(C)C#N
InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N
分子式: C7H14NO3P
平均分子量: 191.16 g/mol
単同位体質量: 191.07112994

名称と識別子

優先名称: Diethyl (1-cyanoethyl)phosphonate
IUPAC: 2-diethoxyphosphorylpropanenitrile
現地名: (1-シアノエチル)ホスホン酸ジエチル
英語名: Diethyl (1-cyanoethyl)phosphonate
分子式: C7H14NO3P
分子量: 191.16

名称と別名

Diethyl (1-cyanoethyl)phosphonateDTXSID20300175RefChem:586989DTXCID20251310626-587-929668-61-9diethyl(1-cyanoethyl)phosphonate2-diethoxyphosphorylpropanenitrileMFCD01457302NSC 135193Phosphonic acid, P-(1-cyanoethyl)-, diethyl esterDiethyl (1-cyanoethyl)phosphonate, 97%

名称をさらに表示

2-(ジエトキシホスフィニル)プロパンニトリル1-シアノエチルホスホン酸ジエチル(1-シアノエチル)ホスホン酸ジエチルジエチル(1-シアノエチル)ホスホナートジエチル (1-シアノエチル)ホスホナートDiethyl P-(1-cyanoethyl)phosphonate2-(Diethoxyphosphinyl)propanenitrileDiethyl (1-cyanoethyl)phosphonate 97%1-Cyanoethylphosphonic acid diethyl ester

diethyl 1-cyanoethylphosphonateNSC135193Phosphonic acid, (1-cyanoethyl)-, diethyl esterSCHEMBL1249302-(diethylphosphono)propionitrile2-diethoxyphosphoryl-propionitrilediethyl(1-cyanoethyl)-phosphonateUMLWEPGSWQNXQX-UHFFFAOYSA-N

データベース識別子

CAS: 29668-61-9
PubChem CID: 282103
DTXSID: DTXSID20300175
EC Number: 626-587-9
Nikkaji: J410.642C

物性

構造計算による物性

XLogP: 0.4
極性表面積: 59.3 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: 5
重原子数: 12
形式電荷: 0
複雑度: 210

物理化学的性質

沸点: 140 · 140-141 °C11 mm Hg(lit.)
比重(密度): 1.085 g/mL · 1.085 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.432(lit.)
闪点: 230 °F · >230 °F
外見: liquid
InChI: 1S/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3
InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)C(C)C#N

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
ridadr: 2927
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(a)
packing_group: II
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用NSC 135193 is an intermediate in the synthesis of 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (C979545), a component of the crude extract resulting from studies on the antifungal activity of Citrullus colocynthis against various plant pathogenic fungi.Oligomeric product in thermal polymerization of acrylonitrile/styrene system.