(2-シアノエチル)ホスホン酸ジエチル

Diethyl (2-cyanoethyl)phosphonate

HCID 82369CAS 10123-62-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOP(=O)(CCC#N)OCC
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
分子式: C7H14NO3P
平均分子量: 191.16 g/mol
単同位体質量: 191.07113031

名称と識別子

優先名称: Diethyl (2-cyanoethyl)phosphonate
IUPAC: 3-diethoxyphosphorylpropanenitrile
現地名: (2-シアノエチル)ホスホン酸ジエチル
英語名: DIETHYL (2-CYANOETHYL)PHOSPHONATE 95
分子式: C7H14NO3P
分子量: 191.16

名称と別名

Diethyl (2-cyanoethyl)phosphonateDiethyl 2-cyanoethanephosphonateNSC 43781NSC 74863Phosphonic acid, (2-cyanoethyl)-, diethyl ester2-Cyanoethanephosphonic acid diethyl esterAI3-16155EINECS 233-327-4beta-(Diethoxyphosphinyl)propionitrileEthanephosphonic acid, 2-cyano-, diethyl esterBRN 1775584DTXSID80143803

名称をさらに表示

2-シアノエチルホスホン酸ジエチル3-(ジエトキシホスフィニル)プロピオノニトリル(2-シアノエチル)ホスホン酸ジエチルジエチル (2-シアノエチル)ホスホナートDiethyl 2-cyanoethanephosphona3-(Diethylphosphono)propionitrileDIETHYL (2-CYANOETHYL)PHOSPHONATE 95

4-04-00-03620 (Beilstein Handbook Reference)RefChem:133367DTXCID0066294233-327-410123-62-33-diethoxyphosphorylpropanenitrilePhosphonic acid, P-(2-cyanoethyl)-, diethyl esterMFCD00013825

データベース識別子

CAS: 10123-62-3
PubChem CID: 82369
DTXSID: DTXSID80143803
EC Number: 233-327-4
Nikkaji: J43.004H

物性

構造計算による物性

XLogP: -0.1
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: 6
重原子数: 12
形式電荷: 0
複雑度: 198

物理化学的性質

沸点: 110 °C/0.1 · 110 °C/0.1 mmHg (lit.)
比重(密度): 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4380(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Store at room temperature
InChI: 1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
SMILES: CCOP(=O)(CCC#N)OCC

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
rtecs: KI6650000
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: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Diethyl (2-cyanoethyl)phosphonate, is a useful reactant used in various chemical synthesis such as in synthesis of lipophilic oxoamides with activity against phospholipase A2, Triose phosphate isomerase of muscle inhibitors, and also in base-catalyzed stereospecific anti-Markovnikov addition.