ジエチルホスホノ酢酸tert-ブチル

tert-Butyl diethylphosphonoacetate

HCID 2773685

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 27784-76-5
標準SMILES: CCOP(=O)(CC(=O)OC(C)(C)C)OCC
InChIKey: NFEGNISFSSLEGU-UHFFFAOYSA-N
分子式: C10H21O5P
平均分子量: 252.24 g/mol
単同位体質量: 252.1126604

名称と識別子

優先名称: tert-Butyl diethylphosphonoacetate
IUPAC: tert-butyl 2-diethoxyphosphorylacetate
現地名: ジエチルホスホノ酢酸tert-ブチル
英語名: tert-Butyl diethylphosphonoacetate
分子式: C10H21O5P
分子量: 252.24

名称と別名

27784-76-5tert-Butyl diethylphosphonoacetateDTXSID40378639T-BUTYL DIETHYL PHOSPHONOACETATERefChem:894656DTXCID40329666678-186-3695-158-6tert-butyl 2-(diethoxyphosphoryl)acetatetert-butyl 2-diethoxyphosphorylacetateDiethyl (Boc-methyl)phosphonateMFCD00075414

名称をさらに表示

ジエチルホスホノ酢酸tert-ブチルジエチルホスホノ酢酸 tert-ブチル(Boc-メチル)ホスホン酸ジエチル(tert-ブトキシカルボニルメチル)ホスホン酸ジエチルT-ブチルジエチルホスホノアセタートTERT-ブチルジエチルホスホノアセタートジエチルホスホノ酢酸tert-ブチル, 95%tert-Butyl diethylphTert-buty diethylphosphonoacetatetert-Butyl diethylphosponoacetateTert-butyl diethylphosphonoactateTert-butyl diehylphosphonoacetateTert-butyl diethyl phosphonylacetate

tert-Butyl 2-(diethylphosphono)acetatet-butyl diethylphosphonoacetateC10H21O5Ptert-butyl (diethoxyphosphoryl)acetateACETIC ACID, 2-(DIETHOXYPHOSPHINYL)-, 1,1-DIMETHYLETHYL ESTERDiethylphosphonoacetic Acid tert-Butyl Estert-butyl (diethoxyphosphoryl)acetateDS-2306

データベース識別子

CAS: 27784-76-5
PubChem CID: 2773685
DTXSID: DTXSID40378639
EC Number: 678-186-3、695-158-6
Nikkaji: J449.954I

物性

構造計算による物性

XLogP: 1.1
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: 8
重原子数: 16
形式電荷: 0
複雑度: 259

物理化学的性質

沸点: 100 · 100-103 °C/1.5 mmHg (lit.)
比重(密度): 1.074 g/mL · 1.074 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.431(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly)
外見: 液体
比重: 1.074 · 1.074
色: 無色透明
水溶解度: 混和しないか、水に混ざりにくい。
BRN: 2050126 · 2050126
InChI: InChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3
InChIKey: NFEGNISFSSLEGU-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CP(OCC)(OCC)=O
CAS データベース: 27784 · 27784-76-5(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29319090
risk_code: 36/38
消防法: 危-4-3-III
safety_code: 26-36-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用tert-Butyl diethylphosphonoacetate is used as a reactant for preparation of hydroxymethylated dihydroxyvitamin D3 analogs via Wittig-Horner approach, as potential antitumor agents, synthesis of phosphopeptide mimetic prodrugs targeted to Src homology 2 (SH2) domain of signal transducer and activator of transcription 3 (Stat 3) and bicyclic triaminophosphine-promoted stereoselective synthesis of a,-unsaturated esters, fluorides, and nitriles from aldehydes and ketones using Wadsworth-Emmons phosphonates