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13061-96-6

Basic Information
CAS No.: 13061-96-6
Name: Methylboronic acid
Article Data: 41
Cas Database
Molecular Structure:
Molecular Structure of 13061-96-6 (Methylboronic acid)
Formula: CH5BO2
Molecular Weight: 59.8605
Synonyms: Methaneboronicacid (6CI,7CI,8CI);Boronicacid, methyl- (9CI);Methaneboronic acid;
EINECS: 629-203-8
Density: 0.965 g/cm3
Melting Point: 91-94 °C
Boiling Point: 141.745 °C at 760 mmHg
Flash Point: 39.526 °C
Solubility: Soluble in water.
Appearance: White to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 40.46000
LogP: -0.91100
Synthetic route
13292-87-0

dimethyl sulfide borane

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With carbon monoxide; water In tetrahydrofuran byproducts: S(CH3)2; a soln. of BH3*S(CH3)2 flushed with CO; a soln. of catalyst added, stirred rapidly and maintained at 25°C for 12-16 h; water added; evapd.;94%
5419-55-6

Triisopropyl borate

917-54-4

methyllithium

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With hydrogenchloride In diethyl ether byproducts: LiCl, i-propanol; (N2); a soln. of B(O-i-Pr)3 cooled with a dry ice-acetone bath; CH3Li added slowly and stirred for 1 h; allowed to warm to room temp. with stirring for 3 h; cooled to 0°C; a soln. of HCl in ether added and stirred for 0.5 h; decanted; hydrolyzed with water; distd.; dried;79%
917-64-6

methyl magnesium iodide

121-43-7

Trimethyl borate

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With diethyl ether Zers. des Reaktionsproduktes durch angesaeuertes Wasser, wobei Verseifung des intermediaer gebildeten Methylborsaeureesters stattfindet;
121-43-7

Trimethyl borate

75-16-1

methylmagnesium bromide

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With diethyl ether und anschliessend mit wss.H2SO4;
121-43-7

Trimethyl borate

methylmagnesium iodide

A

593-90-8

trimethylborane

B

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
Zers. des entstandenen 'Methylborsaeuredimethylesters' CH3B(OCH3)2 durch angesaeuertes Wasser;
17933-16-3

dibromomethylborane

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With water
With water
5314-85-2

2,4,6-Trimethyl-[1,3,5,2,4,6]triazatriborinane

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With water at 150℃;
16321-94-1

1,2-Dimethylboran

13061-96-6

dihydroxy-methyl-borane

Conditions
ConditionsYield
With water at 150℃;
7647-01-0

hydrogenchloride

877-07-6

hexamethylborazine

A

13061-96-6

dihydroxy-methyl-borane

B

593-51-1

methylamine hydrochloride

Conditions
ConditionsYield
at 100℃; Hydrolysis;
121-43-7

Trimethyl borate

CH3MgCl

CH3MgCl

A

593-90-8

trimethylborane

B

13061-96-6

dihydroxy-methyl-borane

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Specification

Methylboronic acid is an organic compound with the formula CH5BO2, and its systematic name is the same with the product name. With the CAS registry number 13061-96-6, it is also named as Methaneboronic acid. It belongs to the product categories of Substituted Boronic Acids; API intermediates; Boronic acid; Organoborons; Chiral Chemicals; Alkyl. In addition, the molecular weight is 59.86. It is used as boron compounds intermediates in organic synthesis. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, bases heat and air.

Physical properties of Methylboronic acid are: (1)ACD/LogP: -0.212; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.21; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 18.27; (8)ACD/KOC (pH 7.4): 18.22; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.345; (14)Molar Refractivity: 13.181 cm3; (15)Molar Volume: 62.004 cm3; (16)Polarizability: 5.225×10-24cm3; (17)Surface Tension: 27.77 dyne/cm; (18)Density: 0.965 g/cm3; (19)Flash Point: 39.526 °C; (20)Enthalpy of Vaporization: 44.145 kJ/mol; (21)Boiling Point: 141.745 °C at 760 mmHg; (22)Vapour Pressure: 2.35 mmHg at 25°C.

Uses of Methylboronic acid: it can be used to produce 2,4-dichloro-6-methyl-pyridin-3-ylamine at the temperature of 100 °C. It will need reagents K2CO3, Pd(PPh3)2Cl2 and solvent dimethylformamide with the reaction time of 24 hours. The yield is about 85%.

Methylboronic acid can be used to produce 2,4-dichloro-6-methyl-pyridin-3-ylamine at the temperature of 100 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)C
(2)Std. InChI: InChI=1S/CH5BO2/c1-2(3)4/h3-4H,1H3
(3)Std. InChIKey: KTMKRRPZPWUYKK-UHFFFAOYSA-N