ジメチルホスホノ酢酸 tert-ブチル

tert-Butyl Dimethylphosphonoacetate

HCID 4564495CAS 62327-21-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COP(=O)(CC(=O)OC(C)(C)C)OC
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
分子式: C8H17O5P
平均分子量: 224.19 g/mol
単同位体質量: 224.08136027

名称と識別子

優先名称: tert-Butyl Dimethylphosphonoacetate
IUPAC: tert-butyl 2-dimethoxyphosphorylacetate
現地名: ジメチルホスホノ酢酸 tert-ブチル
英語名: tert-Butyl 2-(dimethoxyphosphoryl)acetate
分子式: C8H17O5P
分子量: 224.19

名称と別名

tert-butyl dimethylphosphonoacetateRefChem:894657629-650-962327-21-3tert-Butyl 2-(dimethoxyphosphoryl)acetatetert-Butyl O,O-dimethylphosphonoacetatetert-Butyl P,P-dimethylphosphonoacetateTert-butyl 2-dimethoxyphosphorylacetateMFCD00042939Tert-butyl (dimethoxyphosphoryl)acetateSCHEMBL421908tert-butyldimethylphosphonoacetate

名称をさらに表示

ジメチルホスホノ酢酸 tert-ブチル(Boc-メチル)ホスホン酸ジメチル(tert-ブトキシカルボニルメチル)ホスホン酸ジメチルTERT-ブチル P,P-ジメチルホスホノアセタートMRIO-005P,P-dimethyLEthephon Impurity 26Dimethyl (Boc-methyl)phosphonateTert-butyl dimethylphosphonoactatetert-Butyl 2-(dimethoxyphosphoryl)

DTXSID00404307AKOS015900253CS-W019393SY045276dimethylphosphonoacetic acid tert-butyl esterBCP24437Acetic acid, (dimethoxyphosphinyl)-, 1,1-dimethylethyl estert-Butyl dimethylphosphonoacetate

データベース識別子

CAS: 62327-21-3
PubChem CID: 4564495
DTXSID: DTXSID00404307
EC Number: 629-650-9
Nikkaji: J1.225.500D

物性

構造計算による物性

XLogP: 0.4
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: 6
重原子数: 14
形式電荷: 0
複雑度: 235

物理化学的性質

沸点: 86 · 86-87 °C0.02 mm Hg(lit.)
比重(密度): 1.131 g/mL · 1.131 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.434
闪点: 110 · 110 ºC
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
BRN: 4861886 · 4861886
InChI: InChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CP(OC)(OC)=O

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 3 reports by companies from 3 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

F: 9-23
wgk: 3
hs_code: 2931.39.0030
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26
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Reactant for:Preparation of phosphonate terminated PPH dendrimers as anti-HIV-1 agentsPreparation of monodehydro diketopiperazines from ketoacyl amino acid amides via acid-catalyzed cyclizationPreparation of α,β-unsaturated esters for use in the guanidine-catalyzed oxa-Michael additionPreparation of myxopyronin B and desmethyl myxopyronin B analogs, with antibacterial activity and inhibitory activity against bacterial RNA polymeraseAllylation and subsequent ring-closing metathesis in presence of Grubbs′ catalyst or intramolecular rhodium-catalyzed cyclopropanation reactions