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CAS No.: | 1000269-51-1 |
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Name: | 6-(Benzyloxycarbonyl)pyridine-3-boronic acid |
Molecular Structure: | |
Formula: | C13H12BNO4 |
Molecular Weight: | 257.0497 |
Density: | 1.312 g/cm3 |
Boiling Point: | 495.051 °C at 760 mmHg |
Flash Point: | 253.198 °C |
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The CAS registry number of 6-(Benzyloxycarbonyl)pyridine-3-boronic acid is 1000269-51-1. The molecular formula of it is C13H12BNO4 and molecular weight is 257.0497. Its systematic name is called (6-benzyloxycarbonyl-3-pyridyl)boronic acid.
Physical properties about this chemical are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.051; (4)ACD/BCF (pH 5.5): 3.11; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 63.662; (7)ACD/KOC (pH 7.4): 1.535; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 66.913 cm3; (13)Molar Volume: 195.897 cm3; (14)Surface Tension: 59.895 dyne/cm; (15)Density: 1.312 g/cm3; (16)Flash Point: 253.198 °C; (17)Enthalpy of Vaporization: 80.305 kJ/mol; (18)Boiling Point: 495.051 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(nc1)C(=O)OCc2ccccc2)(O)O
(2)InChI: InChI=1/C13H12BNO4/c16-13(19-9-10-4-2-1-3-5-10)12-7-6-11(8-15-12)14(17)18/h1-8,17-18H,9H2
(3)InChIKey: ZJFHFVUWFKEFTI-UHFFFAOYAS