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51067-38-0

Basic Information
CAS No.: 51067-38-0
Name: Boronic acid,B-(4-phenoxyphenyl)-
Article Data: 21
Cas Database
Molecular Structure:
Molecular Structure of 51067-38-0 (Boronic acid,B-(4-phenoxyphenyl)-)
Formula: C12H11BO3
Molecular Weight: 214.029
Synonyms: Boronicacid, (4-phenoxyphenyl)- (9CI);(4-Phenoxyphenyl)boronic acid;4-Phenoxybenzeneboronic acid;p-Phenoxyphenylboronic acid;Boronic acid, B-(4-phenoxyphenyl)-;
EINECS: N/A
Density: 1.23 g/cm3
Melting Point: 141-145 °C(lit.)
Boiling Point: 377 °C at 760 mmHg
Flash Point: 181.8 °C
Solubility: N/A
Appearance: white to off-white powder and chunk
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 37/39-26
Transport Information: N/A
PSA: 49.69000
LogP: 1.15870
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Specification

The Boronic acid,B-(4-phenoxyphenyl)-, with the CAS registry number 51067-38-0, has the systematic name and IUPAC name of (4-phenoxyphenyl)boronic acid. It is a kind of white to off-white powder and chunk, and belongs to the product categories: Blocks; BoronicAcids; Heterocyclic Compounds; Aryl; Organoborons; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids. And the molecular formula of the chemical is C12H11BO3. What's more, it should be stored at 0-6°C. 

The characteristics of Boronic acid,B-(4-phenoxyphenyl)- are as followings: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.56; (5)ACD/BCF (pH 5.5): 309.96; (6)ACD/BCF (pH 7.4): 297.08; (7)ACD/KOC (pH 5.5): 2112.6; (8)ACD/KOC (pH 7.4): 2024.77; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 59.73 cm3; (15)Molar Volume: 173.4 cm3; (16)Polarizability: 23.68×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 181.8 °C; (20)Enthalpy of Vaporization: 65.9 kJ/mol; (21)Boiling Point: 377 °C at 760 mmHg; (22)Vapour Pressure: 2.36E-06 mmHg at 25°C.  

Uses of Boronic acid,B-(4-phenoxyphenyl)-: It can react with N-(toluene-4-sulfenyl)-succinimide to produce 4'-Phenoxy-4-methyl-diphenylthioaether. This reaction will need reagent copper(I) 3-methylsalicylate, and the menstruum tetrahydrofuran. The reaction temperature of 45-50°C, and the yield is about 70%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c1ccccc1)c2ccc(cc2)B(O)O
(2)InChI: InChI=1/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
(3)InChIKey: KFXUHRXGLWUOJT-UHFFFAOYAR

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