Name: (4-ISOCYANATOPHENYL)BORONIC ACID, PINACOL ESTER
SKU: 380430-64-8

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Basic Information

Molecular Structure:
CAS No.:	380430-64-8
Name:	(4-ISOCYANATOPHENYL)BORONIC ACID, PINACOL ESTER

Formula:	C₁₃H₁₆BNO₃
Molecular Weight:	245.08
Synonyms:	2-(4-Isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-isocyanatophenylboronic acid pinacol ester;
Density:	1.05 g/cm³
Melting Point:	162-168°C
Boiling Point:	331.7 °C at 760 mmHg
Flash Point:	154.4 °C
Hazard Symbols:	C; T
Risk Codes:	20/21/22-36/37/38
Safety:	26-28-36/37/39
PSA:	47.89000
LogP:	1.95310

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Specification

The 1,3,2-Dioxaborolane,2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-, with CAS registry number 380430-64-8, belongs to the following product categories: (1)Isocyanate; (2)Blocks; (3)Boronic Acids. It has the systematic name of 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane. And the chemical formula of this chemical is C₁₃H₁₆BNO₃.

Physical properties of 1,3,2-Dioxaborolane,2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-: (1)#H bond acceptors: 4; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 47.89 Å²; (5)Index of Refraction: 1.508; (6)Molar Refractivity: 69.2 cm³; (7)Molar Volume: 232 cm³; (8)Polarizability: 27.43×10^-24cm³; (9)Surface Tension: 34.5 dyne/cm; (10)Density: 1.05 g/cm³; (11)Flash Point: 154.4 °C; (12)Enthalpy of Vaporization: 57.44 kJ/mol; (13)Boiling Point: 331.7 °C at 760 mmHg; (14)Vapour Pressure: 0.000153 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1,3,2-Dioxaborolane,2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N/c2ccc(B1OC(C)(C)C(O1)(C)C)cc2
(2)InChI: InChI=1/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-8H,1-4H3
(3)InChIKey: RHKRIDVZGAXYQE-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-8H,1-4H3
(5)Std. InChIKey: RHKRIDVZGAXYQE-UHFFFAOYSA-N