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| CAS No.: | 3999-38-0 |
|---|---|
| Name: | Borane-2-picoline complex |
| Molecular Structure: | |
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| Formula: | C6H10BN |
| Molecular Weight: | 106.963 |
| Synonyms: | 2-Picoline,compd. with BH3 (1:1) (7Cl);2-Picoline, compd. with BH3 (6Cl);2-Picoline,compd. with borane (1:1) (8Cl);Pyridine, 2-methyl-, compd. with borane (1:1);Borane, compd. with 2-methylpyridine (1:1);Borane, compd. with 2-picoline(1:1) (8Cl);2-picoline borane; |
| EINECS: | 609-767-1 |
| Density: | 1.297 g/mL at 25 °C |
| Melting Point: | 48 °C |
| Flash Point: | 100°(212°F) |
| Solubility: | Slightly sol. in water, cyclohexane, very sol. in methanol, THF, diglyme, and benzene |
| Hazard Symbols: | F,Xn,Xi |
| Risk Codes: | 14/15-40-36/37/38-26 |
| Safety: | 36/37-43-26-36/37/38-14/15 |
| PSA: | 3.88000 |
| LogP: | -0.58900 |
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| Conditions | Yield |
|---|---|
| With iodine In 1,2-dimethoxyethane byproducts: NaI, H2; addn. of stoichiometric amounts of I2 in DME to Na(BH4) (15-20% excess) and CH3C5H4N (7-10% excess), stirring for 3h, evapn., extn. with C6H6, evapn.;; dissolving in C6H6, pptn. with hexane;; | 94% |
| With I2 In 1,2-dimethoxyethane byproducts: NaI, H2; addn. of stoichiometric amounts of I2 in DME to Na(BH4) (15-20% excess) and CH3C5H4N (7-10% excess), stirring for 3h, evapn., extn. with C6H6, evapn.;; dissolving in C6H6, pptn. with hexane;; | 94% |
| With water; sodium hydrogencarbonate In tetrahydrofuran at 20℃; for 4h; | 94% |
| Conditions | Yield |
|---|---|
| In pentane introduction of B2H6 (from Na(BH4) and (C2H5)2O*BF3 in diglyme) in the pentane-soln.; evapn. of solvent and excess of substituted pyridine;; recrystn.;; | 93.9% |
| In pentane introduction of B2H6 (from Na(BH4) and (C2H5)2O*BF3 in diglyme) in the pentane-soln.; evapn. of solvent and excess of substituted pyridine;; recrystn.;; | 93.9% |
| In neat (no solvent) addn. of diborane to amine at liquid N2 temp., keeping at -111°C, -78°C and 0°C consecutively, stirring at 0°C for 4-6 h (vacuum line); cooling to -78°C, removal of B2H6 by distn.; | |
| In nitrobenzene determination of react.-enthalpy at 25°C;; | |
| In nitrobenzene determination of react.-enthalpy at 25°C;; |
| Conditions | Yield |
|---|---|
| With sodium monobenzoxyborohydride In tetrahydrofuran at 40℃; for 5h; Inert atmosphere; | 93% |
- 3999-38-0
2-picoline borane complex
| Conditions | Yield |
|---|---|
| In neat (no solvent) 28.5°C, 20min;; | 83% |
| In neat (no solvent) 28.5°C, 20min;; | 83% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran addn. of borane soln. to amine soln. at 0°C during 1 h, stirring for 1 h (N2); evapn. (vac.), drying (vac., overnight); |
- 109-06-8
α-picoline
- 3999-38-0
2-picoline borane complex
- 72541-44-7
hydrotris(2-methylpyridine)boron(2+) diiodide
| Conditions | Yield |
|---|---|
| With iodine In benzene borane mixed with I2 in benzene at room temp., temp. raised to 60°C, additional I2 and benzene added, soln. refluxed for 8 h, to soln. 2-CH3C5H4N added, mixt. refluxed for 2 h; soln. cooled, solvent and excess 2-methylpyridine removed by filtration, solid washed with benzene; | 83.2% |
| Conditions | Yield |
|---|---|
| at 25℃; for 1h; Glovebox; | 80% |
| Conditions | Yield |
|---|---|
| at 25℃; for 1h; Glovebox; | 62% |
| Conditions | Yield |
|---|---|
| With cytochrome c from Rhodothermus marinus, V75R M100D M103T mutant In acetonitrile at 20℃; for 6h; pH=7.4; Catalytic behavior; Microbiological reaction; enantioselective reaction; | 42% |
| With D-glucose In acetonitrile at 20℃; for 24h; Catalytic behavior; Microbiological reaction; Sealed tube; enantioselective reaction; | 42% |
- 3999-38-0
2-picoline borane complex
- 15454-31-6
iodate
A
- 16969-46-3
2-methylpyridine conjugate acid
B
- 11113-50-1
boric acid
| Conditions | Yield |
|---|---|
| In water byproducts: I(1-); | A >99 B n/a |
| In water byproducts: I(1-); | A >99 B n/a |
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Specification
The Borane-2-picoline complex, with the CAS registry number 3999-38-0, has the systematic name of 2-methylpyridine - borane (1:1). It belongs to the following product categories: B (Classes of Boron Compounds); Boranes; Reduction; Synthetic Organic Chemistry. And the molecular formula of the chemical is C6H10BN.
The characteristics of Borane-2-picoline complex are as followings: (1)H-Bond Donor 0 ; (2)H-Bond Acceptor 1; (3)Rotatable Bond Count 0; (4)Exact Mass 107.09063; (5)MonoIsotopic Mass 107.09063; (6)Topological Polar Surface Area 12.9; (7)Heavy Atom Count 8; (8)Formal Charge 0; (9)Complexity 52.1; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 2.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: B.N(CC)(CC)CC
(2)InChI: InChI=1/C6H15N.BH3/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;1H3
(3)InChIKey: KDKNBGWKECQREO-UHFFFAOYAR