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(3-Cyanomethyl)phenylboronic acid pinacol ester

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Name

(3-Cyanomethyl)phenylboronic acid pinacol ester

EINECS N/A
CAS No. 396131-82-1 Density 1.05 g/cm3
PSA 42.25000 LogP 2.05188
Solubility Slightly soluble in water. Melting Point 44-48 °C
Formula C14H18BNO2 Boiling Point 379.5 °C at 760 mmHg
Molecular Weight 243.113 Flash Point 183.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 396131-82-1 ((3-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER) Hazard Symbols IrritantXi
Synonyms

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile;

Article Data 1

(3-Cyanomethyl)phenylboronic acid pinacol ester 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

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