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CAS No.: | 171364-82-2 |
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Name: | 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE |
Article Data: | 102 |
Molecular Structure: | |
Formula: | C13H16BNO2 |
Molecular Weight: | 229.087 |
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; |
Density: | 1.066 g/cm3 |
Melting Point: | 95-99 °C(lit.) |
Boiling Point: | 345.782 °C at 760 mmHg |
Flash Point: | 162.923 °C |
Appearance: | light yellow to orange or light tan crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36/37/39 |
PSA: | 42.25000 |
LogP: | 1.85748 |
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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