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| CAS No.: | 851335-12-1 |
|---|---|
| Name: | 3-METHOXY-4-CARBOXYPHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C8H9BO5 |
| Molecular Weight: | 195.967 |
| Synonyms: | 3-Methoxy-4-carboxyphenylboronic acid; |
| Density: | 1.39 g/cm3 |
| Boiling Point: | 430.7 °C at 760 mmHg |
| Flash Point: | 214.3 °C |
| PSA: | 86.99000 |
| LogP: | -0.92680 |
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Specification
The 3-Methoxy-4-carboxyphenylboronic acid, its cas register number is 851335-12-1. It also can be called as Benzoic acid,4-borono-2-methoxy- and the Systematic name about this chemical is 4-(dihydroxyboranyl)-2-methoxybenzoic acid. It belongs to the following product categories, such as API intermediates, Boronic acid, Aryl, Organoborons and so on. It is a irritant chemical.
Physical properties about 3-Methoxy-4-carboxyphenylboronic acid are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1.13; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 86.99Å2; (9)Index of Refraction: 1.568; (10)Molar Refractivity: 45.92 cm3; (11)Molar Volume: 140.2 cm3; (12)Polarizability: 18.2x10-24cm3; (13)Surface Tension: 60.2 dyne/cm; (14)Enthalpy of Vaporization: 72.33 kJ/mol; (15)Vapour Pressure: 3.5E-08 mmHg at 25°C
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1C(O)=O)B(O)O
(2)InChI: InChI=1/C8H9BO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4,12-13H,1H3,(H,10,11)
(3)InChIKey: ASOXJGFTNRPKEN-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H9BO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4,12-13H,1H3,(H,10,11)
(5)Std. InChIKey: ASOXJGFTNRPKEN-UHFFFAOYSA-N