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Pyridazine-3-boronic acid pinacol ester

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Name

Pyridazine-3-boronic acid pinacol ester

EINECS N/A
CAS No. 1197172-06-7 Density 1.128 g/cm3
PSA 44.24000 LogP 0.77580
Solubility N/A Melting Point N/A
Formula C10H15BN2O2 Boiling Point 394.213 °C at 760 mmHg
Molecular Weight 206.05 Flash Point 192.213 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1197172-06-7 (Pyridazine-3-boronic acid pinacol ester) Hazard Symbols N/A
Synonyms

3-Hydroxy-2,3-dimethylbutan-2-yl hydrogen pyridazin-3-ylboronate;

 

Pyridazine-3-boronic acid pinacol ester Specification

The Pyridazine-3-boronic acid pinacol ester, with the CAS registry number 1197172-06-7, is also known as Pyridazine, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-. This chemical's molecular formula is C10H15BN2O2 and molecular weight is 206.05. What's more, its systematic name is 3-Hydroxy-2,3-dimethyl-2-butanyl hydrogenato(2-) 3-pyridazinylboronate. 

Physical properties of Pyridazine-3-boronic acid pinacol ester are: (1)ACD/LogP: -0.052; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.66; (4)ACD/LogD (pH 7.4): -2.43; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 5.47; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 75.47 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 58.425 cm3; (15)Molar Volume: 198.628 cm3; (16)Polarizability: 23.162×10-24cm3; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.128 g/cm3; (19)Flash Point: 192.213 °C; (20)Enthalpy of Vaporization: 67.941 kJ/mol; (21)Boiling Point: 394.213 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccnn1)(O)OC(C)(C)C(C)(C)O
(2)Std. InChI: InChI=1S/C10H17BN2O3/c1-9(2,14)10(3,4)16-11(15)8-6-5-7-12-13-8/h5-7,14-15H,1-4H3
(3)Std. InChIKey: YJTQRJMGDVFADO-UHFFFAOYSA-N

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