(2,3,4,5-テトラフルオロベンゾイル)酢酸エチル

Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate

HCID 600916CAS 94695-50-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChIKey: KWDVJYLIAJHEOW-UHFFFAOYSA-N
分子式: C11H8F4O3
平均分子量: 264.17 g/mol
単同位体質量: 264.040957

名称と識別子

優先名称: Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate
IUPAC: ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
現地名: (2,3,4,5-テトラフルオロベンゾイル)酢酸エチル
英語名: Ethyl 2,3,4,5-tetrafluorobenzoyl acetate
分子式: C11H8F4O3
分子量: 264.17

名称と別名

EC 700-167-6Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoateethyl 2,3,4,5-tetrafluoro-beta-oxobenzenepropanoateRefChem:595039700-167-694695-50-8Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoateEthyl 2,3,4,5-tetrafluorobenzoylacetateEthyl (2,3,4,5-Tetrafluorobenzoyl)acetateethyl 3-(2,3,4,5-tetrafluorophenyl)-3-oxopropanoateMFCD005230202,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester

名称をさらに表示

(2,3,4,5-テトラフルオロベンゾイル)酢酸エチル2,3,4,5-テトラフルオロベンゾイル酢酸エチルエステル3-オキソ-3-(2,3,4,5-テトラフルオロフェニル)プロピオン酸エチル2,3,4,5-テトラフルオロ-β-オキソベンゼンプロパン酸エチル3-オキソ-3-(2,3,4,5-テトラフルオロフェニル)プロパン酸エチルエチル 3-オキソ-3-(2,3,4,5-テトラフルオロフェニル)プロパノアートEthyl 2SKL919Levofloxacin-17Levofloxacin Impurity V5-tetrafluorobenzoyl acetateEthyl(2,3,4,5-tetrafluorobenzoethy-2,3,4,5-tetrafluorobenzoylacetateETHYL 2,3,4,5-TETRAFLUOROBENZOYL ACETATE2,3,4,5-Tetrafluorobenzoyl acetate ethylMethyl (2,3,4,5-Tetrafluoro-Benzoyl)Acetate

2,3,4,5-tetrafluorobenzoylacetic acid, ethyl esterethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propionateethyl 2,3,4,5-tetrafluorobenzoyl-acetateE07593-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic Acid Ethyl Ester(2,3,4,5-Tetrafluorobenzoyl)acetic Acid Ethyl EsterEthyl (2345-Tetrafluorobenzoyl)acetateSCHEMBL1185918

データベース識別子

CAS: 94695-50-8
PubChem CID: 600916
DTXSID: DTXSID70344983
EC Number: 700-167-6
Nikkaji: J340.036K

物性

構造計算による物性

XLogP: 2.4
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 18
形式電荷: 0
複雑度: 323

物理化学的性質

融点: 41 · 41-44°C
沸点: 100 °C · 100 °C / 0.1mmHg
比重(密度): 1.384 · 1.384
闪点: 123 ℃ · 123℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO、メタノール
外見: 個体
酸解離定数(Pka): 10.51 · 10.51±0.50(Predicted)
色: オフホワイトからベージュ
InChI: InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
InChIKey: KWDVJYLIAJHEOW-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(C1=CC(F)=C(F)C(F)=C1F)=O
CAS データベース: 94695 · 94695-50-8(CAS DataBase Reference)

化学的性質

化学的特性White or off-white crystal

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 26-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1112

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 29183000
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25

化学と産業

応用分野

使用Ethyl 2,3,4,5-tetrafluorobenzoyl acetate is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents.