4,4,4-トリフルオロアセト酢酸イソプロピル

Isopropyl 4,4,4-Trifluoroacetoacetate

HCID 586897

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 175230-50-9
標準SMILES: CC(C)OC(=O)CC(=O)C(F)(F)F
InChIKey: XLBGYZLICFMDDS-UHFFFAOYSA-N
分子式: C7H9F3O3
平均分子量: 198.14 g/mol
単同位体質量: 198.05037863

名称と識別子

優先名称: Isopropyl 4,4,4-Trifluoroacetoacetate
IUPAC: propan-2-yl 4,4,4-trifluoro-3-oxobutanoate
現地名: 4,4,4-トリフルオロアセト酢酸イソプロピル
英語名: Isopropyl 4,4,4-trifluoroacetoacetate
分子式: C7H9F3O3
分子量: 198.14

名称と別名

Isopropyl 4,4,4-Trifluoroacetoacetate175230-50-9DTXSID00343045RefChem:349812DTXCID60294125681-391-0Isopropyl 4,4,4-trifluoro-3-oxobutanoatepropan-2-yl 4,4,4-trifluoro-3-oxobutanoateButanoic acid, 4,4,4-trifluoro-3-oxo-, 1-methylethyl esterMFCD000409904,4,4-Trifluoroacetoacetic Acid Isopropyl EsterIsopropyl 4,4,4-trifluoro-3-oxobutyrate

名称をさらに表示

4,4,4-トリフルオロアセト酢酸イソプロピル4,4,4-トリフルオロアセト酢酸イソプロピルIsopropyl 4,4,4-TrifluoroacetISOPROPYL TRIFLUOROACETOACETATEIsopropyl4,4,4-trifluoroacetoacetate97%Isopropyl 3-oxo-4,4,4-trifluorobutyrateIsopropyl 4,4,4-trifluoroacetoacetate 97%4,4,4-TRIFLUORO-3-OXOBUTANOIC ACID 2-PROPYL ESTER4,4,4-trifluoro-3-oxobutanoic acid propan-2-yl ester

isopropyl-4,4,4-trifluoroacetoacetateSCHEMBL196660SBB092260AKOS006228571Isopropyl4,4,4-trifluoro-3-oxobutanoateBS-21756SY050229DB-297688

データベース識別子

CAS: 175230-50-9
PubChem CID: 586897
DTXSID: DTXSID00343045
EC Number: 681-391-0
Nikkaji: J1.388.172C

物性

構造計算による物性

XLogP: 1.9
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: 4
重原子数: 13
形式電荷: 0
複雑度: 208

物理化学的性質

沸点: 42 °C · 42°C 28mm
比重(密度): 1.2 · 1.20
屈折率: 1.3891 · 1.3891
闪点: 42 °C/28mm · 42°C/28mm
酸解離定数(Pka): 8.54 · 8.54±0.10(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
BRN: 7475563 · 7475563
CAS データベース: 175230 · 175230-50-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (20%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.