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| CAS No.: | 107099-99-0 |
|---|---|
| Name: | 2,5-Dimethoxyphenylboronic acid |
| Molecular Structure: | |
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| Formula: | C8H11BO4 |
| Molecular Weight: | 181.984 |
| Synonyms: | 2,5-Dimethoxybenzeneboronic acid;2,5-Dimethoxybenzene boronic acid;2,5-dimethoxyphenylboronicacid; |
| EINECS: | -0 |
| Density: | 1.19 g/cm3 |
| Melting Point: | 95-98 °C(lit.) |
| Boiling Point: | 374.5 °C at 760 mmHg |
| Flash Point: | 180.3 °C |
| Appearance: | white to almost white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36/37 |
| PSA: | 58.92000 |
| LogP: | -0.61640 |
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Standards and Recommendations
FTIR: To Match Standard
Specification
The CAS registry number of 2,5-Dimethoxyphenylboronic acid is 107099-99-0. In addition, the molecular formula is C8H11BO4 and the molecular weight is 181.98. What's more, it is a kind of white to almost white crystalline powder and belongs to the classes of Alkoxy; Boronic Acids and Derivatives. And it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 7.69; (6)ACD/BCF (pH 7.4): 6.49; (7)ACD/KOC (pH 5.5): 149.85; (8)ACD/KOC (pH 7.4): 126.32; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 36.92 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 46.01 cm3; (15)Molar Volume: 151.8 cm3; (16)Polarizability: 18.24 ×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 180.3 °C; (20)Enthalpy of Vaporization: 65.6 kJ/mol; (21)Boiling Point: 374.5 °C at 760 mmHg; (22)Vapour Pressure: 2.84E-06 mmHg at 25°C.
Preparation of 2,5-Dimethoxyphenylboronic acid: it can be prepared by 1,4-dimethoxy-benzene. This reaction will need reagents n-butyllithium and tri(isopropyl)borate, and solvents hexane and diethyl ether. The reaction time is 1.5 hours at reaction temperature of -70 °C. The yield is about 72%.
Uses of 2,5-Dimethoxyphenylboronic acid: it can react with 4-chloro-chromen-2-one to get 4-(2,5-dimethoxy-phenyl)-chromen-2-one. This reaction will need reagent aq. Na2CO3, catalyst Pd(PPh3)4 and solvents benzene and ethanol. The reaction time is 21 hours by heating. The yield is about 76%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc(OC)cc1B(O)O)C
(2)InChI: InChI=1/C8H11BO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
(3)InChIKey: QOZLFNQLIKOGDR-UHFFFAOYAK