(4-クロロベンジル)ホスホン酸ジエチル

Diethyl 4-chlorobenzylphosphonate

HCID 99240CAS 39225-17-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOP(=O)(Cc1ccc(Cl)cc1)OCC
InChIKey: BVQPVBZRJSFOEZ-UHFFFAOYSA-N
分子式: C11H16ClO3P
平均分子量: 262.67 g/mol
単同位体質量: 262.05255868

名称と識別子

優先名称: Diethyl 4-chlorobenzylphosphonate
IUPAC: 1-chloro-4-(diethoxyphosphorylmethyl)benzene
現地名: (4-クロロベンジル)ホスホン酸ジエチル
英語名: Diethyl 4-chlorobenzylphosphonate
分子式: C11H16ClO3P
分子量: 262.67

名称と別名

Diethyl 4-chlorobenzylphosphonate1-chloro-4-(diethoxyphosphorylmethyl)benzene0HV6QW8F6XNSC-202843EINECS 254-365-8DTXSID70192486NSC 202843DIETHYL (P-CHLOROBENZYL)PHOSPHONATERefChem:587168DTXCID80114977254-365-839225-17-7

名称をさらに表示

(4-クロロベンジル)ホスホン酸ジエチル4-クロロベンジルホスホン酸ジエチルジエチル(4-クロロベンジル)ホスホナートジエチル=4-クロロベンジルホスホナートジエチル [(4-クロロフェニル)メチル]ホスホナートDIETHYL 4-CHLOROBENZYLPHOSPHATEDIETHYL-(4-CHLORBENZYL)-PHOSPHONATDiethyl(4-Chlorobenzyl)phosphonate>Diethyl4-chlorobenzylphosphonate,98+%p-(Chlorobenzyl)phosphonic acid diethyl ester(4-CHLOROBENZYL)PHOSPHONIC ACID DIETHYL ESTERDiethyl P-[(4-chlorophenyl)methyl]phosphonate

Diethyl (4-Chlorobenzyl)phosphonatediethyl [(4-chlorophenyl)methyl]phosphonateMFCD00051568SCHEMBL917064Phosphonic acid, [(4-chlorophenyl)methyl]-, diethyl esterNSC202843AKOS0158503094-chlorobenzyl-phosphonic acid diethyl ester

データベース識別子

CAS: 39225-17-7
PubChem CID: 99240
DTXSID: DTXSID70192486
UNII: 0HV6QW8F6X
EC Number: 254-365-8
Nikkaji: J106.022H

物性

構造計算による物性

XLogP: 2.3
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 16
形式電荷: 0
複雑度: 229

物理化学的性質

沸点: 162 °C · 162 °C(lit.)
比重(密度): 1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.509(lit.)
闪点: 230 °F · 230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
色: 無色透明
BRN: 1346690 · 1346690
InChI: 1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKey: BVQPVBZRJSFOEZ-UHFFFAOYSA-N
SMILES: CCOP(=O)(Cc1ccc(Cl)cc1)OCC
CAS データベース: 39225 · 39225-17-7(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 · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 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
hs_code: 29319000
risk_code: 36/37/38
化審法: (3)-3977
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 37/39-26
ストレージクラス: 12 - Non Combustible Liquids

化学と産業

応用分野 · 2 件

用途有機合成試薬。

使用Reactant for:Preparation of chromenone and chromene derivatives as anti-picornavirus capsid-bindersPreparation of wide band gap monomers and silafluorene copolymers with blue electroluminescence, as emitter layer in organic LEDsAsymmetric synthesis of gamma-nitrophosphonates via Michael addition with nitroalkenesWittig-Horner reactions