Sodium Trifluoroacetate (HCID 517019)

名称と識別子

優先名称: Sodium Trifluoroacetate
IUPAC: sodium 2,2,2-trifluoroacetate
現地名: トリフルオロ酢酸ナトリウム
英語名: Sodium trifluoroacetate
分子式: C2F3NaO2
分子量: 136.01

名称と別名

Sodium trifluoroacetate2923-18-4Trifluoroacetic acid sodium saltSodium perfluoroacetateAcetic acid, trifluoro-, sodium saltTrifluoroacetic acid sodiumTrifluoroacetate sodiumEINECS 220-879-6255JUV5YVINSC 118111UNII-255JUV5YVIDTXSID0062715

名称をさらに表示

トリフルオロ酢酸ナトリウムナトリウムトリフルオロアセタートトリフルオロ酢酸ナトリウムナトリウムトリフルオロ酢酸トリフルオロ酢酸, ナトリウム塩トリフルオロ酢酸ナトリウム, 97+%トリフルオロ酢酸ナトリウム, 98%Sodium 2,2,2-trifluoroacetateSodium trifLNatriumtrifluoracetat2,2,2-trifluoroacetatsodiumperfluoroacetateSODIUMTRIFLUOR-ACETATESodlium trifluoroacetateSODIUMPERFLUOROACETICACIDSodiumtrifluoroacetate,97+%

NSC-118111SODIUM TRIFLUOROACETATE [USP-RS]SODIUM TRIFLUOROACETATE (USP-RS)RefChem:184140DTXCID9037957Acetic acid, trifluoro, sodium saltAcetic acid, 2,2,2trifluoro, sodium salt (1:1)220-879-6

データベース識別子

CAS: 2923-18-4
PubChem CID: 517019
DTXSID: DTXSID0062715
ChEMBL: CHEMBL559917
UNII: 255JUV5YVI
EC Number: 220-879-6
Nikkaji: J22.490A

物性

構造計算による物性

極性表面積: 40.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 87.8

実験および物理化学的性質

Chemical ClassesMetals -> Organic Acids, Metal Salts

Physical DescriptionWhite hygroscopic powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 205 · 205-207 °C (dec.) (lit.)
比重(密度): 1.49 g/mL · 1.49 g/mL (lit.)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 2 O: · H2O: 1M at20℃、透明、無色
外見: 結晶性粉末
比重: 1.49 · 1.49
色: 白い
PH: 7 · 7 (H2O, 20℃)
水溶解度: 625 g/L · 625g/L（25℃）
BRN: 3597949 · 3597949
安定性: Hygroscopic
主な用途: USPバイオ医薬品医薬品（低分子化合物）
InChI: 1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
InChIKey: UYCAUPASBSROMS-UHFFFAOYSA-M
SMILES: [Na+].[O-]C(=O)C(F)(F)F
LogP: 1.238 · 1.238 (est)
CAS データベース: 2923 · 2923-18-4(CAS DataBase Reference)
EPAの化学物質情報: Acetic acid, trifluoro-, sodium salt (2923-18-4)

化学的性質 · 1 件

化学的特性Sodium trifluoroacetate is an organic metal compound with the chemical formula CF3COONa. It is a white crystalline powderr that easily absorbs moisture. This compound has the ability to add a trifluoromethyl group to halogenated aromatic hydrocarbons.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.3% (1 of 76) of reports.

Danger

H300 (88.2%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationAcetic acid, trifluoro-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) > 2,000 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Sodium fluoroacetate. See Ammonium trifluoroacetate.

Hazard Classes and CategoriesAcute Tox. 2 (88.2%)

安全データ

F: 3-10
wgk: 1
tsca: TSCA listed
rtecs: AK0250000
ridadr: 2811
hs_code: 29159080
risk_code: 36/37/38
化審法: (2)-3558
hazard_code: Xi
hazard_note: Irritant/Hygroscopic
safety_code: 26-36-37/39
hazard_class: 6.1
packing_group: II
Hazard Classifications: Aquatic Chronic 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesUsed in acid catalyzed reactions; [ChemIDplus]

General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, sodium salt (1:1): ACTIVE

応用分野 · 1 件

使用Sodium trifluoroacetate is used in acid catalyzed reactions. It is also used as an intermediate for active pharmaceutical ingredients (API). Further, it acts as a precursor for the trifluoromethylation of aldehydes using copper(I) halide as a catalyst.

調製方法 · 2 件

製造方法It can be obtained by reacting trifluoroacetic acid with sodium carbonate or sodium hydroxide.

純化方法A possible contaminant is NaCl. The solid is treated with CF3CO2H and evaporated twice. Its solubility in CF3CO2H is 13.1% at 29.8o. The residue is crystallised from dilute EtOH, and the solid is dried in vacuum at 100o. [Hara & Cady J Am Chem Soc 76 4285 1954.] It can be precipitated from EtOH by adding dioxane, then recrystallising several times from hot absolute EtOH. Dry it at 120-130o/1mm. [Beilstein 2 IV 461.]