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| CAS No.: | 127972-17-2 |
|---|---|
| Name: | 2-(Benzyloxy)-5-methylphenylboronic acid |
| Molecular Structure: | |
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| Formula: | C14H15BO3 |
| Molecular Weight: | 242.082 |
| Synonyms: | AKOS BRN-0649;2-(BENZYLOXY)-5-METHYLPHENYLBORONIC ACID;2-Benzyloxy-5-methylhenylboronic acid |
| Density: | 1.178 g/cm3 |
| Boiling Point: | 448.164 °C at 760 mmHg |
| Flash Point: | 224.842 °C |
| PSA: | 49.69000 |
| LogP: | 1.25380 |
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Specification
This chemical is called 2-(Benzyloxy)-5-methylphenylboronic acid, and it's also named as AKOS BRN-0649. With the molecular formula of C14H15BO3, its molecular weight is 242.08. The CAS registry number of this chemical is 127972-17-2.
Other characteristics of the 2-(Benzyloxy)-5-methylphenylboronic acid can be summarised as followings: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 332; (6)ACD/BCF (pH 7.4): 315; (7)ACD/KOC (pH 5.5): 2218; (8)ACD/KOC (pH 7.4): 2107; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 68.991 cm3; (15)Molar Volume: 205.582 cm3; (16)Polarizability: 27.35×10-24cm3; (17)Surface Tension: 48.474 dyne/cm; (18)Density: 1.178 g/cm3; (19)Flash Point: 224.842 °C; (20)Enthalpy of Vaporization: 74.468 kJ/mol; (21)Boiling Point: 448.164 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of this chemical: The 2-(Benzyloxy)-5-methylphenylboronic acid could react with 6-bromo-3-methoxy-2-nitro-benzoic acid methyl ester to obtain the 2'-benzyloxy-4-methoxy-5'-methyl-3-nitro-biphenyl-2-carboxylic acid methyl ester. This reaction needs the reagent of Et3N, the catalyst of Pd(OAc)2/PPh3, and the solvent of dimethylformamide. The yield is 56 %. In addition, this reaction should be taken for 3 hours at the temperature of 100 °C.
-5-methylphenylboronic acid.jpg)
You can still convert the following datas into molecular structure:
1.SMILES: OB(O)c2cc(C)ccc2OCc1ccccc1
2.InChI: InChI=1/C14H15BO3/c1-11-7-8-14(13(9-11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3
3.InChIKey: AMBDTEZABFLVAD-UHFFFAOYAS