基本情報
- 標準SMILES
CCOS(=O)(=O)C(F)(F)F- InChIKey
UVECLJDRPFNRRQ-UHFFFAOYSA-N- 分子式
- C3H5F3O3S
- 平均分子量
- 178.13 g/mol
- 単同位体質量
- 177.99114968
名称と識別子
- 優先名称
- Ethyl trifluoromethanesulphonate
- IUPAC
- ethyl trifluoromethanesulfonate
- 現地名
- トリフルオロメタンスルホン酸エチル
- 英語名
- Ethyl trifluoromethanesulfonate
- 分子式
- C3H5F3O3S
- 分子量
- 178.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
425-75-2- PubChem CID
- 67924
- DTXSID
DTXSID3059979- EC Number
- 207-037-3
- Nikkaji
- J196.102K
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 51.8 Ų
- 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
- 186
物理化学的性質
- 沸点
- 115 °C · 115 °C (lit.)
- 比重(密度)
- 1.374 g/mL · 1.374 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.336(lit.)
- 闪点
- 96 °F · 96 °F
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- クロロホルム、メタノール(微量)
- 外見
- 油
- 色
- 無色
- 比重
- 1.374 · 1.374
- 水溶解度
- 水中で加水分解します。
- BRN
- 1770746 · 1770746
- 安定性
- 揮発性
- InChI
- 1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3
- InChIKey
- UVECLJDRPFNRRQ-UHFFFAOYSA-N
- SMILES
- CCOS(=O)(=O)C(F)(F)F
- CAS データベース
- 425 · 425-75-2(CAS DataBase Reference)
- EPAの化学物質情報
- Methanesulfonic acid, trifluoro-, ethyl ester (425-75-2)
化学的性質
化学的特性Clear colorless to yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 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
安全データ
- F
- 3
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 2920 8/PG 2
- hs_code
- 29049090
- risk_code
- 10-34
- 消防法
- 危-4-2-III
- hazard_code
- C,T,F
- hazard_note
- Highly Toxic
- safety_code
- 16-26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 3Skin Corr. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
説明Ethyl trifluoromethanesulfonate is a cationic polymerization agent used to produce polyurethane, polyacrylate, and other synthetic resins. It is an effective drug for the treatment of HIV infection and chronic bronchitis. Ethyl trifluoromethanesulfonate has been shown to inhibit the replication of HIV-1 virus at concentrations as low as 1 μM when tested in vitro. The mechanism of this drug's anti-HIV activity is unknown and may involve the inhibition of reverse transcriptase or proteases. Ethyl trifluoromethanesulfonate can be detected in vivo up to 4 hours after administration. This drug is metabolized into trifluoroacetic acid by esterases, glycosidases, and/or oxidases.
使用Ethyl trifluoromethanesulfonate is a powerful ethylating agent. due to the strong electron-absorbing ability of trifluoromethanesulfonyl, the reactivity is much higher than that of conventional alkylation reagents such as bichloride or alkyl sulfonate.
調製方法
純化方法The ester reacts slowly with H2O and aqueous alkali. If its IR has no OH bands (~3000 cm-1) then purify it by redistillation. If OH bands are present, then dilute with dry Et2O and shake (carefully) with aqueous NaHCO3 until effervescence ceases, then wash with H2O and dry (MgSO4), filter, evaporate and distil the residue under a slight vacuum then at atmospheric pressure in a N2 atmosphere. IT IS A POWERFUL ALKYLATING AGENT, AND THE FUMES ARE VERY TOXIC — PERFORM ALL OPERATIONS IN AN EFFICIENT FUME CUPBOARD. [Gramstad & Haszeldine J Chem Soc 173 1956, Howells & McCown Chem Rev 77 69 1977, Beilstein 3 IV 34.]
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