Name: 2-CYANOPYRIDINE-4-BORONIC ACID PINACOL ESTER
SKU: 741709-62-6

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Basic Information

Molecular Structure:
CAS No.:	741709-62-6
Name:	2-CYANOPYRIDINE-4-BORONIC ACID PINACOL ESTER
Article Data:	4

Formula:	C₁₂H₁₇BN₂O₃
Molecular Weight:	230.074
Synonyms:	(2-cyano-4-pyridyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid;2-Cyanopyridine-4-boronic acid pinacol ester;
Density:	1.152 g/cm³
Melting Point:	60-61ºC
Boiling Point:	409.872 °C at 760 mmHg
Flash Point:	201.684 °C
Hazard Symbols:	Xi
Risk Codes:	37/38-41
Safety:	26-39

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Specification

The 2-Pyridinecarbonitrile,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, with the CAS registry number 741709-62-6, is also known as 2-Cyanopyridine-4-boronic acid pinacol ester. This chemical's molecular formula is C₁₂H₁₇BN₂O₃ and molecular weight is 248.09. What's more, its systematic name is (2-cyano-4-pyridyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid.

Physical properties of 2-Pyridinecarbonitrile,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- are: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.973; (4)ACD/BCF (pH 5.5): 2.972; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 68.707; (7)ACD/KOC (pH 7.4): 2.847; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 86.37 Å²; (12)Index of Refraction: 1.517; (13)Molar Refractivity: 65.194 cm³; (14)Molar Volume: 215.331 cm³; (15)Polarizability: 25.845×10^-24 cm³; (16)Surface Tension: 48.494 dyne/cm; (17)Density: 1.152 g/cm³; (18)Flash Point: 201.684 °C; (19)Enthalpy of Vaporization: 69.815 kJ/mol; (20)Boiling Point: 409.872 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: B(c1ccnc(c1)C#N)(O)OC(C)(C)C(C)(C)O
(2)InChI: InChI=1/C12H17BN2O3/c1-11(2,16)12(3,4)18-13(17)9-5-6-15-10(7-9)8-14/h5-7,16-17H,1-4H3
(3)InChIKey: HLXPYMAIJMXJAF-UHFFFAOYAB