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| CAS No.: | 85874-45-9 |
|---|---|
| Name: | Benzyltriethylammonium borohydride |
| Molecular Structure: | |
|
|
|
| Formula: | C13H26BN |
| Molecular Weight: | 207.16 |
| Synonyms: | Benzyltriethylammonium tetrahydridoborate;Benzyltriethylammonium borohydride,96%;N-Benzyl-N,N-diethylethanaminium tetrahydroborate; |
| Melting Point: | 146 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 F, C
|
| Risk Codes: | 15-34 |
| Safety: | 26-36/37/39-43-45-27 |
| Transport Information: | UN 3131 |
| PSA: | 0.00000 |
| LogP: | 1.61150 |
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Specification
The systematic name of Benzyltriethylammonium borohydride is N-benzyl-N,N-diethylethanaminium tetrahydroborate. With the CAS registry number 85874-45-9, it is also named as Benzyltriethylammonium tetrahydridoborate. The product's categories are Ammonium Polyhalides, etc. (Quaternary); Quaternary Ammonium Compounds. Besides, it is white crystalline powder, which should be stored in closed, cool and dry place. It is used as reducing reagent. In addition, its molecular formula is C13H26BN and molecular weight is 207.16.
The other characteristics of Benzyltriethylammonium borohydride can be summarized as: (1)ACD/LogP: -2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.08; (4)ACD/LogD (pH 7.4): -2.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.76; (8)ACD/KOC (pH 7.4): 1.76; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å2; (13)Melting Point: 146 °C.
When you are using this chemical, please be cautious about it as the following: it may cause burns. If contact with water, it would liberate extremely flammable gases. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, please take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccccc1C[N+](CC)(CC)CC.[BH4-]
(2)InChI: InChI=1/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
(3)InChIKey: HUUOUMWSARGLNU-UHFFFAOYAR
(4)Std. 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
(5)Std. InChIKey: HUUOUMWSARGLNU-UHFFFAOYSA-N