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| CAS No.: | 5980-97-2 |
|---|---|
| Name: | 2,4,6-Trimethylphenylboronic acid |
| Molecular Structure: | |
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| Formula: | C9H13BO2 |
| Molecular Weight: | 164.012 |
| Synonyms: | 2-Mesityleneboronicacid (6CI,8CI);Boronic acid, (2,4,6-trimethylphenyl)- (9CI);2,4,6-Trimethylbenzeneboronic acid;2,4,6-Trimethylphenylboronic acid;Mesitylboronic acid;Mesityleneboronic acid;NSC 157832; |
| Density: | 1.05 g/cm3 |
| Melting Point: | 115-122 °C(lit.) |
| Boiling Point: | 309.1 °C at 760 mmHg |
| Flash Point: | 140.7 °C |
| Appearance: | Off-white cryst |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 40.46000 |
| LogP: | 0.29160 |
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Specification
The 2,4,6-Trimethylphenylboronic acid is an organic compound with the formula C9H13BO2. The IUPAC name of this chemical is (2,4,6-trimethylphenyl)boronic acid. With the CAS registry number 5980-97-2, it is also named as 2-Mesityleneboronic acid. The product's categories are Boronic Acids; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acid. Besides, it should be stored in a dark cool and dry place at temperature of 0 - 6 °C.
Physical properties about 2,4,6-Trimethylphenylboronic acid are: (1)ACD/LogP: 2.97; (2)#H bond acceptors: 2; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 18.46 Å2; (6)Index of Refraction: 1.519; (7)Molar Refractivity: 47.15 cm3; (8)Molar Volume: 155.2 cm3; (9)Polarizability: 18.69×10-24cm3; (10)Surface Tension: 38.4 dyne/cm; (11)Density: 1.05 g/cm3; (12)Flash Point: 140.7 °C; (13)Enthalpy of Vaporization: 58.05 kJ/mol; (14)Boiling Point: 309.1 °C at 760 mmHg; (15)Vapour Pressure: 0.000282 mmHg at 25°C.
Uses of 2,4,6-Trimethylphenylboronic acid: it can be used to produce 4'-Chlor-2,4,6-trimethylbiphenyl at ambient temperature. It will need reagent aq. Tl(OH), Pd(PPh3)4 and solvent N,N-dimethyl-aceyamide with reaction time of 12 hours. The yield is about 61%.
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When you are using this chemical, please be cautious about it as the following:
It is flammable. Please keep away from sources of ignition - No smoking. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. Please take precautionary measures against static discharges. When you are using it, wear suitable gloves and eye/face protection and do not empty into drains.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1c(cc(cc1C)C)C
(2)InChI: InChI=1/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3
(3)InChIKey: BZXQRXJJJUZZAJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H13BO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,11-12H,1-3H3
(5)Std. InChIKey: BZXQRXJJJUZZAJ-UHFFFAOYSA-N