CAS 98349-24-7 Ethyl 2,4,5-trifluorobenzoylacetate (HCID 2758933)

基本情報

CAS: 98349-24-7
標準SMILES: CCOC(=O)CC(=O)c1cc(F)c(F)cc1F
InChIKey: OTCJYVJORKMTHX-UHFFFAOYSA-N
分子式: C11H9F3O3
平均分子量: 246.18 g/mol
単同位体質量: 246.05037881

名称と識別子

優先名称: Ethyl 2,4,5-trifluorobenzoylacetate
IUPAC: ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
現地名: 2,4,5-トリフルオロベンゾイル酢酸エチル
英語名: Ethyl 2,4,5-trifluorobenzoylacetate
分子式: C11H9F3O3
分子量: 246.18

名称と別名

Ethyl 2,4,5-trifluorobenzoylacetate98349-24-7DTXSID60374557Ethyl 2,4,5-Trifluoro-beta-oxobenzenepropanoateRefChem:593462DTXCID40325587619-340-1ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoateSitafloxacin Impurity 14MFCD00792431Ethyl (2,4,5-trifluorobenzoyl)acetate3-oxo-3-(2,4,5-trifluoro-phenyl)-propionic acid ethyl ester

名称をさらに表示

2,4,5-トリフルオロベンゾイル酢酸エチル(2,4,5-トリフルオロベンゾイル)酢酸エチルSitafloxacin Impurity 392,4,5-Triflurobenzoflacetateethyl 2,4,5-trifluorobenzoylacetatETHYL 3-OXO-3(2,4,5-TRIFLUOROPHENY2,4,5-trifluorobenzoyl ethyl acetateButyric 2,4,5-trifluorobenzoic anhydrideEthyl 2,4,5-Trifluoro-β-oxobenzenepropanoate

SCHEMBL670736Ethyl 2,4,5-TriflurobenzoflacetateAKOS015853241SB40349SY019182ethyl2,4,5-trifluorobenzoylacetateFT-0642366SCHEMBL30071516

データベース識別子

CAS: 98349-24-7
PubChem CID: 2758933
DTXSID: DTXSID60374557
EC Number: 619-340-1
Nikkaji: J752.060C

物性

構造計算による物性

XLogP: 2.3
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: 6
回転可能結合数: 5
重原子数: 17
形式電荷: 0
複雑度: 296

物理化学的性質

融点: 66 · 66-68°C
沸点: 92 °C · 92 °C(Press: 0.08 Torr)
比重(密度): 1.319 · 1.319±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in Toluene
外見: powder to crystal
酸解離定数(Pka): 10.26 · 10.26±0.50(Predicted)
色: White to Almost white
InChI: InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3
InChIKey: OTCJYVJORKMTHX-UHFFFAOYSA-N
SMILES: C1(C(=O)CC(=O)OCC)C=C(C(F)=CC=1F)F
CAS データベース: 98349 · 98349-24-7(CAS DataBase Reference)

化学的性質

化学的特性off-white crystall powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 (50%)

安全データ

ridadr: UN2811 6.1
hs_code: 2918300090
risk_code: 36/37/38
hazard_code: C,Xi,T
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野

使用Ethyl 2,4,5-Trifluoro-β-oxobenzenepropanoate can be used to prepare aminopyrrolidinyl)quinolinecarboxylates with antitumor activities.

上流・下流製品情報

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

化合物ノート

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