Methyl 3,3,3-trifluoro-2-oxopropanoate (HCID 2734931)

名称と識別子

優先名称: Methyl 3,3,3-trifluoro-2-oxopropanoate
IUPAC: methyl 3,3,3-trifluoro-2-oxopropanoate
現地名: トリフルオロピルビン酸メチル
英語名: Methyl trifluoropyruvate
分子式: C4H3F3O3
分子量: 156.06

名称と別名

methyl 3,3,3-trifluoro-2-oxopropanoateRefChem:814622629-146-9Methyl Trifluoropyruvate13089-11-7Methyl 3,3,3-trifluoropyruvateTrifluoropyruvic Acid Methyl EsterPropanoic acid, 3,3,3-trifluoro-2-oxo-, methyl esterMFCD00114936METHYL 2-OXO-3,3,3-TRIFLUOROPROPANOATEmethyltrifluoropyruvatemethyl 3,3,3-trifluoro-2-oxo-propanoate

名称をさらに表示

トリフルオロピルビン酸メチル3,3,3-トリフルオロ-2-オキソプロパン酸メチル3,3,3-トリフルオロ-2-オキソプロピオン酸メチル2-オキソ-3,3,3-トリフルオロプロピオン酸メチル2-オキソ-3-フルオロジフルオロプロパン酸メチル2-オキソ-3,3,3-トリフルオロプロパン酸メチル3,3,3-トリフルオロピルビン酸メチルメチル 3,3,3-トリフルオロ-2-オキソプロパノアートメチル=3,3,3-トリフルオロ-2-オキソプロパノアート3,3,3-trifLuoropyruvateRARECHEM AL BF 1300Methyl 3,3,3-trifluoropMethyl trifluoroacetonateMethyltrifluoropyruvate97%Methyl trifluoropyruvate 97%3,3,3-Trifluoropyruvic acid met

Methyl trifluoropalmitateSCHEMBL486217methyl-3,3,3-trifluoropyruvateDTXSID30370581FD2023SBB087105AKOS005063372CS-W002382

データベース識別子

CAS: 13089-11-7
PubChem CID: 2734931
DTXSID: DTXSID30370581
EC Number: 629-146-9
Nikkaji: J772.797F

物性

構造計算による物性

XLogP: 1.1
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: 2
重原子数: 10
形式電荷: 0
複雑度: 160

物理化学的性質

沸点: 86 °C · 86 °C(lit.)
比重(密度): 1.529 g/mL · 1.529 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.332(lit.)
闪点: 80 °F · 80 °F
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
外見: 液体
比重: 1.528 · 1.528
色: 無色透明～薄黄色
BRN: 1863490 · 1863490
InChI: InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3
InChIKey: XGLLQDIWQRQROJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(=O)C(F)(F)F
CAS データベース: 13089 · 13089-11-7(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (14.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): 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 48 reports by companies from 6 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.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)；Skin Irrit. 2 (14.6%)；Eye Irrit. 2A (14.6%)；STOT SE 3 (12.5%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29183000
risk_code: 10
消防法: 危-4-2-III
hazard_code: C,F,Xi
hazard_note: Flammable
safety_code: 45-36/37/39-26-16-24/25
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用Methyl 3,3,3-trifluoropyruvate may be used in the synthesis of:2-hydroxy-2-trifluoromethylbutan-4-olides2-(trifluoromethyl)butan-4-olides4-trifluoromethyl-(2H)-pyridazin-3-onesmethyl 3-methoxy-2-trifluoromethylacrylate

一般的な説明Methyl 3,3,3-trifluoropyruvate is an alkyl 3,3,3-trifluoropyruvate that can be synthesized using hexafluoropropene-1,2-oxide (HFPO) as a starting material. It reacts with aromatic amines, benzylic manoamines and diamines to form the corresponding hemiaminals.