基本情報
- 標準SMILES
O=S(=O)(OC(F)F)C(F)(F)F- InChIKey
DAANAKGWBDWGBQ-UHFFFAOYSA-N- 分子式
- C2HF5O3S
- 平均分子量
- 200.09 g/mol
- 単同位体質量
- 199.95665599
名称と識別子
- 優先名称
- Difluoromethyl trifluoromethanesulfonate
- IUPAC
- difluoromethyl trifluoromethanesulfonate
- 英語名
- Trifluoromethanesulfonic acid difluoromethyl ester
- 分子式
- C2HF5O3S
- 分子量
- 200.08
名称と別名
名称をさらに表示
データベース識別子
- CAS
1885-46-7- PubChem CID
- 542802
- DTXSID
DTXSID501015841- EC Number
- 808-845-4
- Nikkaji
- J597.144F
物性
構造計算による物性
- XLogP
- 1.8
- 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
- 8
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 209
物理化学的性質
- 沸点
- 48.5 · 48.5-49 °C
- 比重(密度)
- 1.584 g/mL · 1.584 g/mL at 25 °C
- 闪点
- 57 ℃ · 57℃
- 貯蔵温度
- 2 · 2-8°C
- 外見
- liquid
- 色
- Clear, colourless
- InChI
- InChI=1S/C2HF5O3S/c3-1(4)10-11(8,9)2(5,6)7/h1H
- InChIKey
- DAANAKGWBDWGBQ-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)S(OC(F)F)(=O)=O
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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
安全データ
- wgk
- 3
- ridadr
- UN 2920 3(8) / PGII
- hs_code
- 2905190098
- risk_code
- 22-34
- hazard_code
- C,Xn
- safety_code
- 26-36/37/39-45
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
応用分野
使用Difluoromethyl triflate (TfO-CHF2) can be used as a reagent: In difluoromethylation reaction. To prepare difluoromethoxylated heterocycles by reacting with hydroxylated N-based heterocycles. To synthesize trifluoromethylated arenes by treating with diaryliodonium salts in the presence of copper and tetrabutylammonium difluorotriphenylsilicate (TBAT).It allows for a simple method toward the preparation of difluoromethyl ethers and thioethers under basic conditions from alcohols and thiols. Difluoromethyl phenols can also be obtained in a single pot from boronic acids and C-H activation of arenes.
一般的な説明Difluoromethyl triflate (HCF2OTf) is an easy to handle, air-stable and non-ozone-depleting liquid reagent for difluoromethylation. It can be prepared by reacting trifluoromethyltrimethylsilane (TMSCF3) and triflic acid in the presence of titanium tetrachloride (TiCl4).
上流・下流製品情報
上流原料
下流製品
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