benzyltriethylazanium boranuide

• ChemBase编号: 137568
• 分子式: C13H25BN
• 平均质量: 206.1553
• 单一同位素质量: 206.20800521
• SMILES: [BH3-].CC[N+](CC)(CC)Cc1ccccc1
• Canonical SMILES: CC[N+](Cc1ccccc1)(CC)CC.[BH3-]
• InChI: InChI=1S/C13H22N.BH4/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H4/q+1;-1
• InChIKey: HUUOUMWSARGLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyltriethylazanium boranuide
• IUPAC传统名: benzyltriethylazanium boranuide
• 别名: 苄基三乙基硼氢化铵; 三乙基苄基硼氢化铵; Benzyltriethylammonium borohydride; Benzyltriethylammonium tetrahydridoborate; N,N,N-Triethyl-benzenemethanaminium Tetrahydroborate; Benzyltriethylammonium Borohydride; N-Benzyl-N,N-diethylethanaminium tetrahydroborate

登记号

• CAS号: 85874-45-9
• MDL号: MFCD00191785
• PubChem SID: 162231830; 24864802
• PubChem CID: 10899792

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.1772702
• LogD (pH = 7.4): -1.1772702
• Log P: -1.1772702
• 摩尔折射率: 74.7601 cm^3
• 极化性: 24.744455 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 146 °C (dec.)(lit.); ca 146°C dec.

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); X
• 联合国危险货物编号: 3131; UN3131
• 德国WGK号: 3
• 联合国危险货物等级: 4.3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 15-22-34; 15-34
• 安全公开号: 26-36/37/39-43; 7/8-26-36/37/39-43-45
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H261-H314; H261-H314-H318-H302
• GHS警示性声明: P231 + P232-P280-P305 + P351 + P338-P310-P422; P280-P303+P361+P353-P305+P351+P338-P310-P370+P378I-P402+P404
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3131 4.3/PG 2

产品相关信息

• 纯度: 95+%; 96%
• 线性分子式: C6H5CH2N(BH4)(C2H5)3

详细说明

Toronto Research Chemicals - B316100

Reducing reagent.

参考文献

• In combination with TMS chloride, selectively reduces carboxylic acids to alcohols; esters, lactones, nitro- and chloro-substituents are unaffected: Synth. Commun., 20, 907 (1990). For example and reaction scheme, see 4-Nitrobenzoic acid, A14738. See also Tetra-n-butylammonium borohydride, A17494.
• In the presence of TMS chloride or TiCl₄, converts alkenes to the anti-Markovnikov alcohols in good yield: J. Chem. Soc., Chem. Commun., 903 (1989); Tetrahedron Lett., 34, 171 (1993).