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1036990-42-7

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Basic Information
CAS No.: 1036990-42-7
Name: 2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINACOL ESTER
Article Data: 6
Molecular Structure:
Molecular Structure of 1036990-42-7 (2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINACOL ESTER)
Formula: C12H15BF3NO2
Molecular Weight: 273.063
Synonyms: 2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINACOL ESTER;4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-(TRIFLUOROMETHYL)PYRIDINE;PYRIDINE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-(TRIFLUOROMETHYL)-;2-(trifluoroMethyl)-4-(4
Density: 1.227 g/cm3
Boiling Point: 349.277 °C at 760 mmHg
Flash Point: 165.037 °C
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 31.35000
LogP: 2.39960
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Specification

The 2-Trifluoromethylpyridine-4-boronic acid pinacol ester, with the CAS registry number 1036990-42-7, has the systematic name of (2-hydroxy-1,1,2-trimethyl-propoxy)-[2-(trifluoromethyl)-4-pyridyl]borinic acid. And the molecular formula of this chemical is C12H15BF3NO2. It is a kind of organics, and should be strored in the dry and cool environment.

The physical properties of 2-Trifluoromethylpyridine-4-boronic acid pinacol ester are as following: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.249; (4)ACD/LogD (pH 7.4):  ; (5)ACD/BCF (pH 5.5): 4.676; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 91.711; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 62.58 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 65.617 cm3; (15)Molar Volume: 237.226 cm3; (16)Polarizability: 26.012×10-24cm3; (17)Surface Tension: 36.371 dyne/cm; (18)Density: 1.227 g/cm3; (19)Flash Point: 165.037 °C; (20)Enthalpy of Vaporization: 62.659 kJ/mol; (21)Boiling Point: 349.277 °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(c1ccnc(c1)C(F)(F)F)(O)OC(C)(C)C(C)(C)O
(2)InChI: InChI=1/C12H17BF3NO3/c1-10(2,18)11(3,4)20-13(19)8-5-6-17-9(7-8)12(14,15)16/h5-7,18-19H,1-4H3
(3)InChIKey: PWHUBAJNDSVEOC-UHFFFAOYAK