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Boronic acid,B-[3-(cyanomethyl)phenyl]-

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Name

Boronic acid,B-[3-(cyanomethyl)phenyl]-

EINECS N/A
CAS No. 220616-39-7 Density 1.2 g/cm3
PSA 64.25000 LogP -0.56752
Solubility N/A Melting Point 85-88 °C
Formula C8H8BNO2 Boiling Point 393 °C at 760 mmHg
Molecular Weight 160.97 Flash Point 191.5 °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 220616-39-7 (3-CYANOMETHYLPHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

(3-Boronophenyl)acetonitrile;

 

Boronic acid,B-[3-(cyanomethyl)phenyl]- Specification

The Boronic acid,B-[3-(cyanomethyl)phenyl]-, with the CAS registry number of 220616-39-7, is also known as (3-Boronophenyl)acetonitrile. It belongs to the product categories of Blocks; BoronicAcids; Carboxes; Boronic acids. This chemical's molecular formula is C8H8BNO2 and molecular weight is 160.97. What's more, its IUPAC name is [3-(Cyanomethyl)phenyl]boronic acid.

Physical properties about the Boronic acid,B-[3-(cyanomethyl)phenyl]- are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 2.47; (6)ACD/BCF (pH 7.4): 2.05; (7)ACD/KOC (pH 5.5): 66.36; (8)ACD/KOC (pH 7.4): 55.11; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 42.48 cm3; (15)Molar Volume: 133.5 cm3; (16)Surface Tension: 52.4 dyne/cm; (17)Density: 1.2 g/cm3; (18)Flash Point: 191.5 °C; (19)Enthalpy of Vaporization: 67.8 kJ/mol; (20)Boiling Point: 393 °C at 760 mmHg; (21)Vapour Pressure: 7E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. It is harmful by inhalation, in contact with skin and if swallowed. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCc1cccc(c1)B(O)O
(2) InChI: InChI=1/C8H8BNO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,11-12H,4H2
(3) InChIKey: JFMYJQMAPRBDFF-UHFFFAOYAI

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