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4-Cyanobenzeneboronic acid pinacol ester

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Name

4-Cyanobenzeneboronic acid pinacol ester

EINECS N/A
CAS No. 171364-82-2 Density 1.066 g/cm3
PSA 42.25000 LogP 1.85748
Solubility N/A Melting Point 95-99 °C(lit.)
Formula C13H16BNO2 Boiling Point 345.782 °C at 760 mmHg
Molecular Weight 229.087 Flash Point 162.923 °C
Transport Information N/A Appearance light yellow to orange or light tan crystalline powder
Safety 26-36/37/39 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 171364-82-2 (4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE) Hazard Symbols IrritantXi
Synonyms

2-(4-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-Tetramethyl-2-(4-cyanophenyl)-1,3,2-dioxaborolane;4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzonitrile;

Article Data 102

4-Cyanobenzeneboronic acid pinacol ester Specification

The Benzonitrile,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- with the CAS number 171364-82-2 is also called 2-(4-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane. Both the systematic name and IUPAC name are 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile. Its molecular formula is C13H16BNO2.

The properties of the Benzonitrile,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- are: (1)#H bond acceptors: 3; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 42.25 Å2; (5)Index of Refraction: 1.507; (6)Molar Refractivity: 64.02 cm3; (7)Molar Volume: 214.9 cm3; (8)Polarizability: 25.38×10-24cm3; (9)Surface Tension: 36.8 dyne/cm; (10)Enthalpy of Vaporization: 58.99 kJ/mol; (11)Vapour Pressure: 6.02×10-5 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2ccc(B1OC(C)(C)C(O1)(C)C)cc2
(2)InChI: InChI=1/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3
(3)InChIKey: HOPDTPGXBZCBNP-UHFFFAOYAM

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