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| CAS No.: | 150255-96-2 |
|---|---|
| Name: | 3-Cyanophenylboronic acid |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C7H6BNO2 |
| Molecular Weight: | 146.941 |
| Synonyms: | Boronicacid, (3-cyanophenyl)- (9CI);(m-Cyanophenyl)boronic acid;3-Cyanobenzeneboronic acid; |
| Density: | 1.25 g/cm3 |
| Melting Point: | 298 °C (dec.)(lit.) |
| Boiling Point: | 347.4 °C at 760 mmHg |
| Flash Point: | 163.9 °C |
| Appearance: | light orange powder |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 36/37/38-34-36-41-37/38 |
| Safety: | 26-37/39-45-36/37/39-22-39-36 |
| Transport Information: | UN 3439 |
| PSA: | 64.25000 |
| LogP: | -0.76192 |
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Specification
The IUPAC name of 3-Cyanophenylboronic acid is (3-cyanophenyl)boronic acid. With the CAS registry number 150255-96-2, it is also named as Boronicacid, B-(3-cyanophenyl)-. The product's categories are Nitrile; Blocks; Boronic Acids; Fluoro Compounds; Nitro Compounds; Sulfonamides; Carboxes; Heterocycles; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acids and Derivatives. Besides, it is light orange powder, which should be stored in sealed container in cool and dry place. In addition, its molecular formula is C7H6BNO2 and molecular weight is 146.94.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 3.47; (6)ACD/BCF (pH 7.4): 1.31; (7)ACD/KOC (pH 5.5): 84.32; (8)ACD/KOC (pH 7.4): 31.88; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.559; (13)Molar Refractivity: 37.85 cm3; (14)Molar Volume: 117 cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.25 g/cm3; (17)Flash Point: 163.9 °C; (18)Melting point: 312-317 °C; (19)Enthalpy of Vaporization: 62.44 kJ/mol; (20)Boiling Point: 347.4 °C at 760 mmHg; (21)Vapour Pressure: 2.04E-05 mmHg at 25 °C.
Uses of 3-Cyanophenylboronic acid: it can react with 1,3-Dibromo-benzene to get [1,1';3',1'']-Terphenyl-3,3''-dicarbonitrile.
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This reaction needs 2 M aq. Na2CO3, Pd(PPh3)4, Toluene and Ethanol by heating for 4 days. The yield is 85 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. It is also irritating to eyes, respiratory system and skin, and risk of serious damage to the eyes. Please do not breathe dust. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: N#Cc1cccc(B(O)O)c1
(2)InChI: InChI=1/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
(3)InChIKey: XDBHWPLGGBLUHH-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
(5)Std. InChIKey: XDBHWPLGGBLUHH-UHFFFAOYSA-N