Trimethyl phosphonoacetate (HCID 80029)

概要

Trimethyl phosphonoacetate is a phosphonic ester.

名称と識別子

優先名称: Trimethyl phosphonoacetate
IUPAC: methyl 2-dimethoxyphosphorylacetate
現地名: ホスホノ酢酸トリメチル
英語名: Trimethyl phosphonoacetate
分子式: C5H11O5P
分子量: 182.11

名称と別名

Trimethyl phosphonoacetate5927-18-4methyl 2-dimethoxyphosphorylacetateTrimethylacetyl phosphateAcetic acid, (dimethoxyphosphinyl)-, methyl esterDTXSID3064063RefChem:899798DTXCID5042588227-663-0Methyl 2-(dimethoxyphosphoryl)acetateTrimethyl phosphonacetateMFCD00008452

名称をさらに表示

ホスホノ酢酸トリメチル2-(ジメトキシホスフィニル)酢酸メチル[(メトキシカルボニル)メチル]ホスホン酸ジメチル(ジメトキシホスフィニル)酢酸メチルジメトキシホスフィニル酢酸メチル(ジメトキシホスホリル)酢酸メチル(メトキシカルボニルメチル)ホスホン酸ジメチルメトキシカルボニルメチルホスホン酸ジメチルジメチルホスホノ酢酸メチルTMPANSC 84262TriMethyl phosphonoacetatTRIMETHYL PHOPHONOACETATETrimethylphosphoroacetateRIMETHYL PHOSPHONOACETATE

C5H11O5PPhosphonoacetic Acid Trimethyl EsterDimethylphosphonoacetic Acid Methyl EsterMethyl DimethylphosphonoacetateMethyl (dimethoxyphosphoryl)acetate(Carboxymethyl)phosphonic acid trimethyl estermethyl-(dimethoxyphosphoryl)acetatEINECS 227-663-0

データベース識別子

CAS: 5927-18-4
PubChem CID: 80029
DTXSID: DTXSID3064063
ChEBI: CHEBI:195100
EC Number: 227-663-0
Nikkaji: J227E

物性

構造計算による物性

XLogP: -0.6
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: 5
重原子数: 11
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 242 °C · 242 °C
沸点: 118 °C0.85 · 118 °C0.85 mm Hg(lit.)
比重(密度): 1.125 g/mL · 1.125 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.437(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 液体
比重: 1.265 · approximate 1.265ｇ/ml (20℃)
色: 無色透明～薄黄色
水溶解度: 水とわずかに混和する。
BRN: 1865177 · 1865177
InChI: 1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
InChIKey: SIGOIUCRXKUEIG-UHFFFAOYSA-N
SMILES: COC(=O)CP(=O)(OC)OC
LogP: -0.68 · -0.680 (est)
CAS データベース: 5927 · 5927-18-4(CAS DataBase Reference)
NISTの化学物質情報: Trimethyl phosphonoacetate(5927-18-4)
EPAの化学物質情報: Acetic acid, (dimethoxyphosphinyl)-, methyl ester (5927-18-4)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 87.5% (56 of 64) of all reports.

Warning

H315 (12.5%): 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 64 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 28-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10683

Acetic acid, (dimethoxyphosphinyl)-, methyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (12.5%)

安全データ

F: 9
wgk: 3
tsca: TSCA listed
hs_code: 29310095
消防法: 危-4-3-III
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2-(dimethoxyphosphinyl)-, methyl ester: ACTIVE

応用分野 · 1 件

使用Trimethyl phosphonoacetate is used in the preparation of sarin A by intramolecular Mannich-type reactions. It is involved in the Horner-Wadsworth-Emmons olefination with aldehydes and ketones to give acrylic esters. It is also involved in oxa-Michael reactions, prenylation of oxindoles and heterocyclization reactions.