Name: (3-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER
SKU: 396131-82-1

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Basic Information

Molecular Structure:
CAS No.:	396131-82-1
Name:	(3-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER
Article Data:	1

Formula:	C₁₄H₁₈BNO₂
Molecular Weight:	243.113
Synonyms:	[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile;
Density:	1.05 g/cm³
Melting Point:	44-48 °C
Boiling Point:	379.5 °C at 760 mmHg
Flash Point:	183.3 °C
Solubility:	Slightly soluble in water.
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	42.25000
LogP:	2.05188

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Specification

The CAS register number of Benzeneacetonitrile,3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- is 396131-82-1. It also can be called as 3-(Cyanomethyl)benzeneboronic acid, pinacol ester and the systematic name about this chemical is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile. The molecular formula about this chemical is C₁₄H₁₈BNO₂ and the molecular weight is 243.11. It belongs to the following product categories which include Blocks; BoronicAcids; Aryl; Cyano; Organoborons and so on.

Physical properties about Benzeneacetonitrile,3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- are: (1)#H bond acceptors: 3; (2)#Freely Rotating Bonds: 2; (3)Polar Surface Area: 42.25Å²; (4)Index of Refraction: 1.505; (5)Molar Refractivity: 68.65 cm³; (6)Molar Volume: 231.2 cm³; (7)Polarizability: 27.21x10^-24cm³; (8)Surface Tension: 36.8 dyne/cm; (9)Flash Point: 183.3 °C; (10)Enthalpy of Vaporization: 62.75 kJ/mol; (11)Boiling Point: 379.5 °C at 760 mmHg; (12)Vapour Pressure: 5.83E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: N#CCc2cccc(B1OC(C)(C)C(O1)(C)C)c2
(2)InChI: InChI=1/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10H,8H2,1-4H3
(3)InChIKey: LIWPKYSGWSFPEE-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-6-11(10-12)8-9-16/h5-7,10H,8H2,1-4H3
(5)Std. InChIKey: LIWPKYSGWSFPEE-UHFFFAOYSA-N