3-(4-フルオロベンゾイル)-1,1,1-トリフルオロアセトン

4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione

HCID 2771476

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 582-65-0
標準SMILES: O=C(CC(=O)C(F)(F)F)c1ccc(F)cc1
InChIKey: KEZLARPKXOHKJS-UHFFFAOYSA-N
分子式: C10H6F4O2
平均分子量: 234.15 g/mol
単同位体質量: 234.03039231

名称と識別子

優先名称: 4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione
IUPAC: 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
現地名: 3-(4-フルオロベンゾイル)-1,1,1-トリフルオロアセトン
英語名: 4,4,4-TRIFLUORO-1-(4-FLUOROPHENYL)BUTANE-1,3-DIONE
分子式: C10H6F4O2
分子量: 234.15

名称と別名

582-65-04,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dioneDTXSID60377947RefChem:284695DTXCID20328975688-034-83-(4-fluorobenzoyl)-1,1,1-trifluoroacetone4,4,4-trifluoro-1-(4-fluorophenyl)-1,3-butanedioneMFCD034197664,4,4-Trifluoro-1-(4-fluoro-phenyl)-butane-1,3-dioneCHEMBL54211711,3-Butanedione, 4,4,4-trifluoro-1-(p-fluorophenyl)- (6CI, 8CI); 4,4,4-Trifluoro-1-(4-fluorophenyl)-1,3-butanedione (ACI); 1,1,1-Trifluoro-4-(4-fluorophenyl)-2,4-butanedione; 1-(4-Fluorophenyl)-4,4,4-trifluoro-1,3-butanedione; 1-(4'-Fluorophenyl)-4,4,4-trifluoro-1,3-butanedione; 4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione

名称をさらに表示

3-(4-フルオロベンゾイル)-1,1,1-トリフルオロアセトン4,4,4-トリフルオロ-1-(4-フルオロフェニル)ブタン-1,3-ジオン3-(4-フルオロベンゾイル)-1,1,1-トリフルオロアセトン, 97%AKOS B007342AKOS MSC-0333butane-1,3-dioneART-CHEM-BB B007342Mavacoxib Intermediate 14,4,4-Trifluoro-1-(4-fluorophenyl)3-(4-Fluorobenzoyl)-1,1,1-trifluoroacetone,97%4,4,4-Trifluoro-1-(4-fluoro-phenyl)-butane-1,3-

1,3-Butanedione, 4,4,4-trifluoro-1-(4-fluorophenyl)-SCHEMBL711849ALBB-006419BBL010145BDBM50629442SBB020538STK298731AKOS000210695

データベース識別子

CAS: 582-65-0
PubChem CID: 2771476
DTXSID: DTXSID60377947
ChEMBL: CHEMBL5421171
EC Number: 688-034-8
Nikkaji: J907.878I

物性

構造計算による物性

XLogP: 2.7
極性表面積: 34.1 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: 3
重原子数: 16
形式電荷: 0
複雑度: 277

物理化学的性質

融点: 40 · 40-42°C
沸点: 257 · 257.0±35.0 °C(Predicted)
比重(密度): 1.363 · 1.363±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: 個体
酸解離定数(Pka): 5.61 · 5.61±0.25(Predicted)
色: 白い
InChI: 1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey: KEZLARPKXOHKJS-UHFFFAOYSA-N
SMILES: O=C(CC(C(C=C1)=CC=C1F)=O)C(F)(F)F
CAS データベース: 582 · 582-65-0

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)

Aggregated GHS information provided per 6 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: WGK 3
hs_code: 2914790090
risk_code: 36/37/38
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dioneis an intermediate in the synthesis of Mavacoxib (M197900) which is a long-acting COX-2 Inhibitor and is developed as a veterinary drug used to treat pain and inflammation with degenerative joint disease for dogs.