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| CAS No.: | 220616-39-7 |
|---|---|
| Name: | 3-CYANOMETHYLPHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C8H8BNO2 |
| Molecular Weight: | 160.97 |
| Synonyms: | (3-Boronophenyl)acetonitrile; |
| Density: | 1.2 g/cm3 |
| Melting Point: | 85-88 °C |
| Boiling Point: | 393 °C at 760 mmHg |
| Flash Point: | 191.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 64.25000 |
| LogP: | -0.56752 |
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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