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Name |
1,3-Benzenediboronic acid |
EINECS | N/A |
CAS No. | 4612-28-6 | Density | 1.33g/cm3 |
PSA | 80.92000 | LogP | -2.95380 |
Solubility | Slightly soluble in water. | Melting Point |
>300°C |
Formula | C6H8B2O4 | Boiling Point | 456.4 °C at 760 mmHg |
Molecular Weight | 165.749 | Flash Point | 229.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 36/37/38-20/21/22 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
Boronicacid, 1,3-phenylenebis- (9CI);m-Benzenediboronic acid (6CI,7CI,8CI);Benzene-1,3-diboronic acid;NSC 25409;m-Phenylenediboronic acid; |
Article Data | 5 |
borane
water
1,3-bis-(trimethylstannyl)benzene
A
trimethylstannane
B
1,3-phenylenediboronic acid
Conditions | Yield |
---|---|
In tetrahydrofuran (N2); addn. of a soln. of boron compd. in THF to a soln. of tin compd. in THF, stirring at room temp. for 1 h, refluxing for 3 h, addn. of water; | A n/a B 82% |
Conditions | Yield |
---|---|
With aluminium trichloride first step of react. at 80°C in presence of AlCl3, hydrolysis of bis(dibromoboryl) compound in situ; |
1,3-(BCl2)2-C6H4
1,3-phenylenediboronic acid
Conditions | Yield |
---|---|
hydrolysis; |
Conditions | Yield |
---|---|
In methanol at 40℃; | 100% |
Conditions | Yield |
---|---|
In methanol at 20℃; for 0.333333h; Molecular sieve; | 100% |
(2RS,3RS)-2,3-dihydroxy-3-phenyl-propionic acid methyl ester
1,3-phenylenediboronic acid
Conditions | Yield |
---|---|
In methanol at 20℃; for 0.333333h; Molecular sieve; | 100% |
Conditions | Yield |
---|---|
In methanol at 20℃; for 0.333333h; Molecular sieve; | 100% |
syn-1-phenylpropane-1,2-diol
1,3-phenylenediboronic acid
Conditions | Yield |
---|---|
In methanol at 20℃; for 0.333333h; Molecular sieve; | 100% |
Conditions | Yield |
---|---|
In methanol at 20℃; for 0.333333h; Molecular sieve; | 100% |
1,3-phenylenediboronic acid
Conditions | Yield |
---|---|
In methanol at 20℃; for 0.333333h; Molecular sieve; | 100% |
The 1,3-Benzenediboronic acid with the CAS number 4612-28-6 is also called Boronic acid,B,B'-1,3-phenylenebis-. The systematic name is benzene-1,3-diyldiboronic acid. Its molecular formula is C6H8B2O4. This chemical should be stored in dry and cool environment.
The properties of the 1,3-Benzenediboronic acid are: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 36.92 Å2; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 39.82 cm3; (9)Molar Volume: 124 cm3; (10)Polarizability: 15.78×10-24cm3; (11)Surface Tension: 55.1 dyne/cm; (12)Enthalpy of Vaporization: 75.48 kJ/mol; (13)Vapour Pressure: 4.03×10-9 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1cccc(B(O)O)c1
(2)InChI: InChI=1/C6H8B2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-12H
(3)InChIKey: UXPAASVRXBULRG-UHFFFAOYAZ