CAS 1478-53-1 Phosphonic acid, (difluoromethyl)-, diethyl ester (HCID 2758305)

基本情報

CAS: 1478-53-1
標準SMILES: CCOP(=O)(OCC)C(F)F
InChIKey: VVFGLBKYBBUTRO-UHFFFAOYSA-N
分子式: C5H11F2O3P
平均分子量: 188.11 g/mol
単同位体質量: 188.04138753

名称と識別子

優先名称: Phosphonic acid, (difluoromethyl)-, diethyl ester
IUPAC: 1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
現地名: (ジフルオロメタン)ホスホン酸ジエチル
英語名: Difluoromethylphosphonic acid diethyl ester
分子式: C5H11F2O3P
分子量: 188.11

名称と別名

1478-53-1Diethyl (difluoromethyl)phosphonateDifluoromethylphosphonic acid diethyl esterPhosphonic acid, (difluoromethyl)-, diethyl esterDTXSID20163803RefChem:862066DTXCID2086294673-917-2diethyl difluoromethanephosphonatediethyl difluoromethylphosphonate1-[difluoromethyl(ethoxy)phosphoryl]oxyethanediethyl (difluoromethane)phosphonate

名称をさらに表示

(ジフルオロメタン)ホスホン酸ジエチルdiethyl(difluoromethyl)phosphonateuoromethanephosphonateDimethyl(difluoromethyl)phosphonateDIETHYL (DIFLUOROMETHYL)PHOSPHONATE 96%P-DifluoroMethylphosphonic Acid Diethyl EsterDifluoromethylphosphonicaciddiethylester , Diethyl Difluoromethanephosphonate

MFCD00192023DIFLUOROMETHYLPHOSPHONICACIDDIETHYLESTERPhosphonic acid, P-(difluoromethyl)-, diethyl esterSCHEMBL193239(Difluoromethyl)phosphonic acid, diethyl esterPhosphonic acid,P-(difluoromethyl)-, diethyl esterC5H11F2O3PDifluoroMe

データベース識別子

CAS: 1478-53-1
PubChem CID: 2758305
DTXSID: DTXSID20163803
ChEMBL: CHEMBL5207763
EC Number: 673-917-2
Nikkaji: J879.040J

物性

構造計算による物性

XLogP: 1.2
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: 5
回転可能結合数: 5
重原子数: 11
形式電荷: 0
複雑度: 141

実験および物理化学的性質

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

物理化学的性質

沸点: 96 °C · 96°C 15mm
比重(密度): 1.193 · 1.193
屈折率: 20 · n20/D 1.388(lit.)
闪点: 113 °C · 113 °C
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: 無色透明
比重: 1.193 · 1.193
InChI: InChI=1S/C5H11F2O3P/c1-3-9-11(8,5(6)7)10-4-2/h5H,3-4H2,1-2H3
InChIKey: VVFGLBKYBBUTRO-UHFFFAOYSA-N
SMILES: P(C(F)F)(=O)(OCC)OCC

化学的性質

化学的特性Colourless Liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P362+P364, P363, 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 CategoriesAcute Tox. 4 (33.3%)

安全データ

wgk: 3
ridadr: 3265
hs_code: 29319090
risk_code: 34
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用Inhibitor of bacterial phosphotriesterases and an intermediate for the synthesis of 5’-diphosphate/5’-triphosphate mimics for transcriptase and glycerol kinase inhibition.