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Boronic acid,B-[2-[(1E)-2-cyanoethenyl]phenyl]-

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Name

Boronic acid,B-[2-[(1E)-2-cyanoethenyl]phenyl]-

EINECS N/A
CAS No. 850568-63-7 Density 1.2 g/cm3
PSA 64.25000 LogP -0.09682
Solubility N/A Melting Point N/A
Formula C9H8BNO2 Boiling Point 416.4 °C at 760 mmHg
Molecular Weight 172.98 Flash Point 205.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 850568-63-7 (2-(E-CYANOVINYL)BENZENEBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [2-[(1E)-2-cyanoethenyl]phenyl]- (9CI);2-(E-Cyanovinyl)benzeneboronic acid;3-(2-Boronophenyl)acrylonitrile;2-(E)-2-Cyanovinylbenzeneboronic acid;

 

Boronic acid,B-[2-[(1E)-2-cyanoethenyl]phenyl]- Specification

The systematic name of Boronic acid,B-[2-[(1E)-2-cyanoethenyl]phenyl]- is [2-[(Z)-2-cyanovinyl]phenyl]boronic acid. With the CAS registry number 850568-63-7, it is also named as 3-(2-Boronophenyl)acrylonitrile. The product's categories are Blocks; Boronic Acids; Carboxes. It should be stored in cold place. In addition, its molecular formula is C9H8BNO2 and its molecular weight is 172.98.

The other characteristics of Boronic acid,B-[2-[(1E)-2-cyanoethenyl]phenyl]- can be summarized as: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.64; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 64.25 Å2; (9)Index of Refraction: 1.57; (10)Molar Refractivity: 47.02 cm3; (11)Molar Volume: 143.3 cm3; (12)Polarizability: 18.64×10-24cm3; (13)Surface Tension: 53.2 dyne/cm; (14)Density: 1.2 g/cm3; (15)Flash Point: 205.6 °C; (16)Enthalpy of Vaporization: 70.6 kJ/mol; (17)Boiling Point: 416.4 °C at 760 mmHg; (18)Vapour Pressure: 1.11E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccccc1C=CC#N)(O)O
(2)InChI: InChI=1/C9H8BNO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6,12-13H/b5-3-
(3)InChIKey: IBOPZLYQFBLSRH-HYXAFXHYBI
(4)Std. InChI: InChI=1S/C9H8BNO2/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-6,12-13H/b5-3-
(5)Std. InChIKey: IBOPZLYQFBLSRH-HYXAFXHYSA-N

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