Diethyl phosphonomethanol (HCID 76513)

名称と識別子

優先名称: Diethyl phosphonomethanol
IUPAC: diethoxyphosphorylmethanol
現地名: (ヒドロキシメチル)ホスホン酸ジエチル
英語名: Diethyl (hydroxymethyl)phosphonate
分子式: C5H13O4P
分子量: 168.13

名称と別名

Diethyl (hydroxymethyl)phosphonate3084-40-0diethoxyphosphorylmethanolDiethyl phosphonomethanolPhosphonic acid, (hydroxymethyl)-, diethyl ester(Hydroxymethyl)phosphonic acid, diethyl esterPhosphonic acid, P-(hydroxymethyl)-, diethyl esterNR74SN9XT3EINECS 221-391-6DTXSID6062838diethyl P-(hydroxymethyl)phosphonateRefChem:587276

名称をさらに表示

ヒドロキシメチルホスホン酸ジエチル(ヒドロキシメチル)ホスホン酸ジエチルジエチル(ヒドロキシメチル)ホスホナートmidbodyAURORA KA-1421intermediateobjectDIETHYL HYDROXYMETHYLTenofovir Impurity 83Diethyl PhosphonometanolDiethyl hydroxymethyl phosphate

DTXCID9038268221-391-6Diethyl hydroxymethylphosphonateDiethyl(hydroxymethyl)phosphonate(Hydroxymethyl)phosphonic Acid Diethyl EsterC5H13O4PMFCD00014418Tenofovir Impurity 62

データベース識別子

CAS: 3084-40-0
PubChem CID: 76513
DTXSID: DTXSID6062838
UNII: NR74SN9XT3
EC Number: 221-391-6
Nikkaji: J217.247J

物性

構造計算による物性

XLogP: -0.4
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 10
形式電荷: 0
複雑度: 115

実験および物理化学的性質

Physical DescriptionLiquid

物理化学的性質

沸点: 124 · 124-126 °C/3 mmHg (lit.)
比重(密度): 1.14 g/mL · 1.14 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.444(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 粘性液体
酸解離定数(Pka): 13 · 13.00±0.10(Predicted)
色: 無色透明～黄色
水溶解度: 500 g/L · 500g/L at 20℃
InChI: InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3
InChIKey: RWIGWWBLTJLKMK-UHFFFAOYSA-N
SMILES: P(CO)(=O)(OCC)OCC
CAS データベース: 3084 · 3084-40-0(CAS DataBase Reference)
NISTの化学物質情報: Diethyl hydroxymethylphosphonate(3084-40-0)
EPAの化学物質情報: Phosphonic acid, (hydroxymethyl)-, diethyl ester (3084-40-0)

化学的性質

化学的特性Clear colorless to yellow viscous liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 82.7% (43 of 52) of all reports.

Warning

H315 (15.4%): 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 52 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

Phosphonic acid, P-(hydroxymethyl)-, diethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphonic acid, P-(hydroxymethyl)-, diethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 27-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32469

Hazard Classes and CategoriesSkin Irrit. 2 (15.4%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29319090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 37/39-26-36-37
ストレージクラス: 12 - Non Combustible Liquids

化学と産業

用途と製造

U.S. Production2023: 50,000 - <250,000 lb

Industry UsesFlame retardant

General Manufacturing Information · 2 件

Asphalt Paving, Roofing, and Coating Materials Manufacturing

Phosphonic acid, P-(hydroxymethyl)-, diethyl ester: ACTIVE

応用分野 · 1 件

使用Diethyl hydroxymethylphosphonate acts as a reactant for synthesis of α And β-dialkoxyphosphoryl isothiocyanate used in antiproliferative studies, dendritic polyglycerol anions for L-selectin inhibition, phosphonates for anti-HIV-1 activity, homo and copolymers of phosphonated norbornenes, Mitsunobu reactions. It is involved in studies of FBPase inhibition by phosphonic acid-containing thaizoles.