ChemicalBook--->CAS DataBase List--->4612-26-4

4612-26-4

4612-26-4 Structure

4612-26-4 Structure
IdentificationMore
[Name]

1,4-Phenylenebisboronic acid
[CAS]

4612-26-4
[Synonyms]

1,4-BENZENEDIBORONIC ACID
1,4-PHENYLENEBIS(BORONIC ACID)
1,4-PHENYLENEDIBORONIC ACID
4-(DIHYDROXYBORYL)PHENYLBORONIC ACID
AKOS BRN-0002
BENZENE-1,4-DIBORONIC ACID
P-PHENYLENEDIBORONIC ACID
1,4-Phenyldiboronic acid
1,4-Benzenediboronicacid,96%
1,4-Phenylenebisboronic
1,4-benzeendiboronic acid
1,4-Phenylenediboronic Acid (contains varying amounts of Anhydride)
1,4-Benzendiboronic acid
1,4-Phenylenebisboronic acid, p-Phenylenediboronic acid, Benzene-1,4-diboronic acid
[EINECS(EC#)]

628-888-0
[Molecular Formula]

C6H8B2O4
[MDL Number]

MFCD00236018
[Molecular Weight]

165.75
[MOL File]

4612-26-4.mol
Chemical PropertiesBack Directory
[Appearance]

off-white powder
[Melting point ]

>350 °C(lit.)
[Boiling point ]

420.1±55.0 °C(Predicted)
[density ]

1.33±0.1 g/cm3(Predicted)
[storage temp. ]

0-6°C
[solubility ]

soluble in Methanol
[form ]

liquid
[pka]

8.30±0.17(Predicted)
[color ]

white to off-white
[Water Solubility ]

Soluble in water 2.5%.
[BRN ]

2836921
[InChI]

InChI=1S/C6H8B2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,9-12H
[InChIKey]

BODYVHJTUHHINQ-UHFFFAOYSA-N
[SMILES]

C1(B(O)O)=CC=C(B(O)O)C=C1
[CAS DataBase Reference]

4612-26-4(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P264-P270-P301+P312-P501
[Hazard Codes ]

Xn,C,Xi
[Risk Statements ]

R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
[Safety Statements ]

S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[Hazard Note ]

Corrosive
[TSCA ]

No
[HazardClass ]

IRRITANT
[HS Code ]

29319090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Acute Tox. 4 Oral
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Diethyl ether-->Sulfuric acid-->Tetrahydrofuran-->Magnesium-->Trimethyl borate-->1,4-Dibromobenzene-->iodine
[Preparation Products]

4-(Naphthalen-2-yl)phenylboronic acid-->1,4-Di(4-pyridyl)benzene-->4,4''-Diamino-p-terphenyl-->1-Phenyl-3,4-dihydroisoquinoline-->Pyrimidine, 2,2-(1,4-phenylene)bis- (9CI)
Hazard InformationBack Directory
[Chemical Properties]

1,4-Phenylenebisboronic acid is off-white powder
[Uses]

Reagent used for . Externally initiated Kumada catalyst-transfer polycondensation . Suzuki-Miyaura cross-coupling reactions . Energy transfer processes in optoelectronic devices . Palladium-catalyzed sequential alkenylation and conjugate addition reactions . Scholl cyclizations
[Uses]

suzuki reaction
[Synthesis]

Trimethyl borate

121-43-7

1,4-Dibromobenzene

106-37-6

1,4-Phenylenebisboronic acid

4612-26-4

Under the protection of nitrogen atmosphere, 200 mL of tetrahydrofuran (THF) was added to the reaction flask and cooled to 15°C. 0 g (0.62 mmol) of magnesium and 1.0 g (0.004 mol) of iodine were slowly added followed by the dropwise addition of 300 mL of THF solution containing 68.4 g (0.29 mol) of 1,4-dibromobenzene at a controlled titration rate maintaining the reaction temperature at 30°C. The reaction was continued for 3 hours. After completion, the reaction was continued for 3 hours. After completion of the reaction, the reaction mixture was cooled to -70°C and a mixed solution consisting of trimethyl borate (78.5 mL, 0.72 mol) and 300 mL of THF was slowly added dropwise. After the dropwise addition was completed, the reaction was continued at -70°C for 1 hour, then slowly warmed to room temperature and stirred for 12 hours. To the reaction mixture was added 950 mL of 2.5 M hydrochloric acid, stirred rapidly for 15 minutes and the solid product was collected by filtration. The solid was washed 3 times with 300 mL of hexane and finally dried under vacuum to give 40.7 g of white solid 1,4-phenylenediboronic acid in 84.6% yield.

[References]

[1] Patent: CN103570530, 2016, B. Location in patent: Paragraph 0042; 0043
Spectrum DetailBack Directory
[Spectrum Detail]

1,4-Phenylenebisboronic acid(4612-26-4)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Alfa Aesar]

1,4-Benzenediboronic acid, 96%(4612-26-4)
[Sigma Aldrich]

4612-26-4(sigmaaldrich)
[TCI AMERICA]

1,4-Phenylenediboronic Acid  (contains varying amounts of Anhydride)(4612-26-4)
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