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4-Ethylphenylboronic acid

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Name

4-Ethylphenylboronic acid

EINECS -0
CAS No. 63139-21-9 Density 1.07 g/cm3
PSA 40.46000 LogP -0.07120
Solubility N/A Melting Point 150-155 °C(lit.)
Formula C8H11BO2 Boiling Point 285.1 °C at 760 mmHg
Molecular Weight 149.985 Flash Point 126.2 °C
Transport Information N/A Appearance White crystalline powder
Safety 37/39-26-36/37 Risk Codes 36/37/38-22
Molecular Structure Molecular Structure of 63139-21-9 (4-Ethylphenylboronic acid) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

4-Ethylbenzeneboronic acid;n-C2H5;4-Ethylphenyl boronic acid;

Article Data 15

4-Ethylphenylboronic acid Specification

The IUPAC name of this chemical is (4-ethylphenyl)boronic acid. With the CAS registry number 63139-21-9, it is also named as Boronic acid, B-(4-ethylphenyl)-. The product's categories are Blocks; Boronic Acids; Boronic Acid Series; Heterocyclic Compounds; Aryl; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. It is white crystalline powder which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 53.85; (6)ACD/BCF (pH 7.4): 52.1; (7)ACD/KOC (pH 5.5): 603.55; (8)ACD/KOC (pH 7.4): 584; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.521; (13)Molar Refractivity: 42.54 cm3; (14)Molar Volume: 139.6 cm3; (15)Polarizability: 16.86×10-24 cm3; (16)Surface Tension: 39.4 dyne/cm; (17)Enthalpy of Vaporization: 55.36 kJ/mol; (18)Vapour Pressure: 0.00134 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 150.08521; (21)MonoIsotopic Mass: 150.08521; (22)Topological Polar Surface Area: 40.5; (23)Heavy Atom Count: 11; (24)Complexity: 109.

Preparation of 4-Ethylphenylboronic acid: It can be obtained by 1-ethyl-4-bromo-benzene. This reaction which has 3 steps needs reagents Mg, trimethylborate, 5 percent aq. HCl and solvents tetrahydrofuran and diethyl ether. The yield is 71%.

Uses of 4-Ethylphenylboronic acid: It is used as intermediate of liquid crystal. And it also can react with (1R)-N-methyl-2-carbomethoxy-3-{[(trifluoromethyl)sulfonyl]oxy}-8-azabicyclo[3.2.1]-2-octene to get 3-(4-ethyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester. This reaction needs reagents LiCl, Na2CO3, tris(dibenzylideneacetone)dipalladiumand. The yield is 86%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. 

People can use the following data to convert to the molecule structure.
1. SMILES:OB(O)c1ccc(cc1)CC
2. InChI:InChI=1/C8H11BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,10-11H,2H2,1H3 
3. InChIKey:RZCPLOMUUCFPQA-UHFFFAOYAZ

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