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1,3-Benzenediboronic acid

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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 Molecular Structure of 4612-28-6 (1,3-Benzenediboronic acid) Hazard Symbols HarmfulXn
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

1,3-Benzenediboronic acid Synthetic route

65844-89-5

1,3-bis-(trimethylstannyl)benzene

A

1631-73-8

trimethylstannane

B

4612-28-6

1,3-phenylenediboronic acid

Conditions
ConditionsYield
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%
10294-33-4

boron tribromide

71-43-2

benzene

4612-28-6

1,3-phenylenediboronic acid

Conditions
ConditionsYield
With aluminium trichloride first step of react. at 80°C in presence of AlCl3, hydrolysis of bis(dibromoboryl) compound in situ;
116865-44-2

1,3-(BCl2)2-C6H4

4612-28-6

1,3-phenylenediboronic acid

Conditions
ConditionsYield
hydrolysis;
126-30-7

2,2-Dimethyl-1,3-propanediol

4612-28-6

1,3-phenylenediboronic acid

C16H24B2O4

Conditions
ConditionsYield
In methanol at 40℃;100%
608-69-5

dimethyl D/L-tartrate

4612-28-6

1,3-phenylenediboronic acid

C18H20B2O12

Conditions
ConditionsYield
In methanol at 20℃; for 0.333333h; Molecular sieve;100%
81691-59-0

(2RS,3RS)-2,3-dihydroxy-3-phenyl-propionic acid methyl ester

4612-28-6

1,3-phenylenediboronic acid

dimethyl 2,2′-(1,3-phenylene)bis(5-phenyl-1,3,2-dioxaborolane-4-carboxylate)

Conditions
ConditionsYield
In methanol at 20℃; for 0.333333h; Molecular sieve;100%
4850-49-1

1-phenyl-1,3-propanediol

4612-28-6

1,3-phenylenediboronic acid

1,3-bis(4-phenyl-1,3,2-dioxaborinan-2-yl)benzene

Conditions
ConditionsYield
In methanol at 20℃; for 0.333333h; Molecular sieve;100%
88196-06-9

syn-1-phenylpropane-1,2-diol

4612-28-6

1,3-phenylenediboronic acid

1,3-bis(4-methyl-5-phenyl-1,3,2-dioxaborolan-2-yl)benzene

Conditions
ConditionsYield
In methanol at 20℃; for 0.333333h; Molecular sieve;100%
655-48-1

DL-1,2-diphenylethane-1,2-diol

4612-28-6

1,3-phenylenediboronic acid

1,3-bis(4,5-diphenyl-1,3,2-dioxaborolan-2-yl)benzene

Conditions
ConditionsYield
In methanol at 20℃; for 0.333333h; Molecular sieve;100%

dibenzyl DL-tartrate

4612-28-6

1,3-phenylenediboronic acid

tetrabenzyl 2,2′-(1,3-phenylene)bis(1,3,2-dioxaborolane-4,5-dicarboxylate)

Conditions
ConditionsYield
In methanol at 20℃; for 0.333333h; Molecular sieve;100%

1,3-Benzenediboronic acid Specification

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

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