Basic information
- Name:
4-Cyanophenylboronic acid
- CAS No.:
126747-14-6
- Molecular Structure:
- Formula:
- C7H6BNO2
- Molecular Weight:
- 146.94
- Synonyms:
- 4-Cyanophenyl boronic acid;4-Cyanobenzeneboronic acid;Boronic acid, B-(4-cyanophenyl)-;
- Density:
- 1.25 g/cm3
- Melting Point:
- >300 °C
- Boiling Point:
- 355.9 °C at 760 mmHg
- Flash Point:
- 169 °C
- Appearance:
- white to yellow powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 22-24/25-36/37/39-26 Details
- Transport Information:
- UN 3439
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Specification
This product is an organic compound with the formula C7H6BNO2. The systematic name of this chemical is 4-Cyanophenylboronic acid. It belongs to the product categories of Nitrile; Blocks; Boronic Acids; Carboxes; Substituted Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. With the CAS registry number 126747-14-6, it is also named as Boronic acid, B-(4-cyanophenyl)-. In addition, the molecular weight is 146.94. It should be sealed and stored at the temperature of 0 - 6 °C. Moreover, it should be protected from oxides. It is used in cross-coupling reaction. It is also used as intermediates of liquid crystals.
Physical properties of 4-Cyanophenylboronic acid are: (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): 0.72; (5)ACD/BCF (pH 5.5): 3.5; (6)ACD/BCF (pH 7.4): 1.74; (7)ACD/KOC (pH 5.5): 85.01; (8)ACD/KOC (pH 7.4): 42.17; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 37.85 cm3; (15)Molar Volume: 117 cm3; (16)Polarizability: 15×10-24cm3; (17)Surface Tension: 55.3 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 63.42 kJ/mol; (21)Boiling Point: 355.9 °C at 760 mmHg; (22)Vapour Pressure: 1.11E-05 mmHg at 25°C.
Uses of 4-Cyanophenylboronic acid: it can be used to produce 4-(4-cyano-benzyl)-benzoic acid methyl ester. It will need reagents Pd(PPh3)4, NaCO3 and solvent 1,2-dimethoxy-ethane. The yield is about 82%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. You should not breathe dust. When using it, you must avoid contact with eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(B(O)O)cc1
(2)Std. InChI: InChI=1S/C7H6BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H
(3)Std. InChIKey: CEBAHYWORUOILU-UHFFFAOYSA-N
