基本情報
- 標準SMILES
F[B-](F)(F)F.c1ccc2[s+]csc2c1- InChIKey
CUSWPJQKCZMDPY-UHFFFAOYSA-N- 分子式
- C7H5BF4S2
- 平均分子量
- 240.1 g/mol
- 単同位体質量
- 239.98618544
名称と識別子
- 優先名称
- 1,3-Benzodithiolylium Tetrafluoroborate (Hydroxyl-Protecting Agent)
- IUPAC
- 1,3-benzodithiol-3-ium tetrafluoroborate
- 現地名
- テトラフルオロほう酸 1,3-ベンゾジチオリリウム
- 英語名
- 1,3-Benzodithiolylium tetrafluoroborate
- 分子式
- C7H5BF4S2
- 分子量
- 240.05
名称と別名
名称をさらに表示
データベース識別子
- CAS
57842-27-0- PubChem CID
- 2735971
- DTXSID
DTXSID70371057- EC Number
- 625-335-5
物性
構造計算による物性
- 極性表面積
- 56.5 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
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 110
物理化学的性質
- 融点
- 150 °C · 150 °C (dec.) (lit.)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- sol MeCN and DMF (slowly reacts); insol ether.
- 外見
- 個体
- 色
- 灰色から茶色
- BRN
- 4731453 · 4731453
- InChI
- 1S/C7H5S2.BF4/c1-2-4-7-6(3-1)8-5-9-7;2-1(3,4)5/h1-5H;/q+1;-1
- InChIKey
- CUSWPJQKCZMDPY-UHFFFAOYSA-N
- SMILES
- F[B-](F)(F)F.c1ccc2[s+]csc2c1
- CAS データベース
- 57842 · 57842-27-0(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 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
- 8-10-21
- wgk
- 3
- ridadr
- 1759
- PRTR法
- 第一種指定化学物質
- hs_code
- 2934999090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 8
- packing_group
- III
- 毒劇物取締法
- 劇物
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用1,3-Benzodithiolylium tetrafluoroborate may be used in the synthesis of the following:Dibenzotetrathiafulvalene by reacting with 1,8-diazabicyclo[5.4.0]undec-7-ene.Substituted arylcarbenium ions by reacting with boronic derivatives.α-(1,3-benzodithiol-2-ylidene) ketones and 1,3-benzodithiole by reacting with ketones.2-styryl-1,3-benzodithioles by reacting with styryl-type cobaloximes.2-(3-indolyl)-1,3-benzodithiolylium tetrafluoroborate by reacting with indole.2-(1,3-benzodithiol-2-ylidene)-3,5-cyclohexadien-1-ones and 4-(1,3-benzodithiol-2-ylidene)-2,5-cyclohexadien-1-ones by reacting with 2,4- and 2,6-disubstituted phenols.
一般的な説明1,3-Benzodithiolylium tetrafluoroborate is a carbenium ionic compound. It has been synthesized by reacting 1,3-benzodithiole with trityl tetrafluoroborate. It is widely used as an α-alkylating agent for the enantioselective α-alkylation of aldehydes., The nature of adsorption of 1,3-benzodithiolylium tetrafluoroborate on various carbon nanotubes (CNTs) has been studied. 1,3-Benzodithiolylium tetrafluoroborate reacts with different nucleophilic reagents at the 2-position to form the respective 1,3-benzodithioles.
調製方法
製造方法Preparative Method of 1,3-Benzodithiolylium tetrafluoroborate: treatment of 2-(3-methylbutoxy)-1,3-benzodithiole with Tetrafluoroboric Acid in Acetic Anhydride at 0 °C.
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下流製品
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