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CAS No.: | 3900-89-8 |
---|---|
Name: | 2-Chlorophenylboronic acid |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C6H6BClO2 |
Molecular Weight: | 156.376 |
Synonyms: | 2-Chlorophenyl boronic acid;2-Chlorobenzeneboronic acid; |
EINECS: | 670-392-1 |
Density: | 1.32 g/cm3 |
Melting Point: | 92-102 °C(lit.) |
Boiling Point: | 306.3 °C at 760 mmHg |
Flash Point: | 139 °C |
Appearance: | white crystalline powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-22 |
Safety: | 36/37/39-26 |
PSA: | 40.46000 |
LogP: | 0.01980 |
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The Boronic acid, B-(2-chlorophenyl)-, with the CAS registry number 3900-89-8, is also known as 2-Chlorobenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Boronic Acid series; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. This chemical's molecular formula is C6H6BClO2 and molecular weight is 156.37. What's more, its systematic name is (2-chlorophenyl)boronic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from light.
Physical properties of Boronic acid, B-(2-chlorophenyl)- are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 138.78; (6)ACD/BCF (pH 7.4): 45.56; (7)ACD/KOC (pH 5.5): 1179.83; (8)ACD/KOC (pH 7.4): 387.33; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 47.77 cm3; (15)Molar Volume: 140.6 cm3; (16)Polarizability: 18.93×10-24cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 180.2 °C; (20)Enthalpy of Vaporization: 65.59 kJ/mol; (21)Boiling Point: 374.4 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-06 mmHg at 25°C.
Uses of Boronic acid, B-(2-chlorophenyl)-: it can be used to produce 7-chloro-4-(2-chloro-phenyl)-quinoline at the temperature of 150 °C. It will need reagent Na2CO3 and solvent H2O with the reaction time of 2.5 hours. This reaction will also need catalyst Pd(OAc)2. The yield is about 58%.
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. You should not breathe dust. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1B(O)O
(2)Std. InChI: InChI=1S/C6H6BClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H
(3)Std. InChIKey: RRCMGJCFMJBHQC-UHFFFAOYSA-N