Allyl P,P-diethylphosphonoacetate

HCID 4583084CAS 113187-28-3

基本情報

標準SMILES: C=CCOC(=O)CP(=O)(OCC)OCC
InChIKey: USZLAMOPIWNLPH-UHFFFAOYSA-N
分子式: C9H17O5P
平均分子量: 236.2 g/mol
単同位体質量: 236.08136027

名称と識別子

優先名称: Allyl P,P-diethylphosphonoacetate
IUPAC: prop-2-enyl 2-diethoxyphosphorylacetate
英語名: Allyl diethylphosphonoacetate
分子式: C9H17O5P
分子量: 236.2

名称と別名

113187-28-3Allyl P,P-diethylphosphonoacetateDTXSID50404519RefChem:318084DTXCID30355373626-620-7allyl diethylphosphonoacetateProp-2-enyl 2-diethoxyphosphorylacetateAllyl 2-(diethoxyphosphoryl)acetateprop-2-en-1-yl 2-(diethoxyphosphoryl)acetateMFCD00191710Allyl 2-diethoxyphosphorylacetate

名称をさらに表示

DIETHYL(3-PROP-1-ENYL)PHOSPHONATEAllyl P,P-diethylphosphonoacetate 97%Allyl Diethylphosphonoacetate(WXC00005)Diethyl (3-prop-1-enyl)phosphonoacetateDiethyl(3-prop-1-enyl)phosphonate, 98 %

SCHEMBL2028174AKOS015913058Allyl P,P-diethylphosphonoacetate, 97%AS-61251FA153498Prop-2-en-1-yl (diethoxyphosphoryl)acetateCS-0046889W10736

データベース識別子

CAS: 113187-28-3
PubChem CID: 4583084
DTXSID: DTXSID50404519
EC Number: 626-620-7
Nikkaji: J741.656C

物性

構造計算による物性

XLogP: 0.8
極性表面積: 61.8 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: 9
重原子数: 15
形式電荷: 0
複雑度: 241

物理化学的性質

沸点: 157 · 157-158 °C10 mm Hg(lit.)
比重(密度): 1.12 g/mL · 1.12 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.445(lit.)
闪点: 230 °F · >230 °F
外見: liquid
BRN: 1788582 · 1788582
InChI: 1S/C9H17O5P/c1-4-7-12-9(10)8-15(11,13-5-2)14-6-3/h4H,1,5-8H2,2-3H3
InChIKey: USZLAMOPIWNLPH-UHFFFAOYSA-N
SMILES: CCOP(=O)(CC(=O)OCC=C)OCC

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.4%): 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 (97.4%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Reactant for:Horner-Wadsworth-Emmons reactionPreparation of phosphonate-functionalized cyclopentenones via regioselective Pauson-Khand processesPreparation of salicylihalamide analog saliphenylhalamide as potential vacuolar ATPase inhibitors and anticancer agentsSolid-phase synthesis of olefin-containing peptides via Horner-Emmons reaction as inhibitors of HTLV-1 proteaseSynthesis of fluorescent poly(aromatic amide) dendrimers