Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Cyanopyridine-4-boronic acid pinacol ester |
EINECS | N/A |
CAS No. | 741709-62-6 | Density | 1.152 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
60-61ºC |
Formula | C12H17BN2O3 | Boiling Point | 409.872 °C at 760 mmHg |
Molecular Weight | 230.074 | Flash Point | 201.684 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-39 | Risk Codes | 37/38-41 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
(2-cyano-4-pyridyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid;2-Cyanopyridine-4-boronic acid pinacol ester; |
Article Data | 4 |
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