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| CAS No.: | 34420-17-2 |
|---|---|
| Name: | Phenethylboronic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H11BO2 |
| Molecular Weight: | 149.985 |
| Synonyms: | Boronicacid, (2-phenylethyl)- (9CI);Ethaneboronic acid, 2-phenyl- (8CI);(2-Phenylethyl)boronic acid;2-Phenylethaneboronic acid; |
| Density: | 1.077 g/cm3 |
| Melting Point: | 76-81 °C(lit.) |
| Boiling Point: | 310.4 °C at 760 mmHg |
| Flash Point: | 141.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.46000 |
| LogP: | 0.70190 |
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Specification
The Boronic acid,B-(2-phenylethyl)-, with the CAS registry number 34420-17-2, has the IUPAC name of phenethylboronic acid. It belongs to the following product categories: Blocks; BoronicAcids; Boronic acids; Aryl; Boronic acid; Organoborons; Alkyl; Boronic Acids; Boronic Acids and Derivatives. And the molecular formula of the chemical is C8H11BO2.
The characteristics of Boronic acid,B-(2-phenylethyl)- are as followings: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.53; (6)ACD/BCF (pH 7.4): 20.49; (7)ACD/KOC (pH 5.5): 302.69; (8)ACD/KOC (pH 7.4): 302.12; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 42.3 cm3; (15)Molar Volume: 139.2 cm3; (16)Polarizability: 16.76×10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 141.5 °C; (20)Enthalpy of Vaporization: 58.2 kJ/mol; (21)Boiling Point: 310.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000259 mmHg at 25°C.
Uses of Boronic acid,B-(2-phenylethyl)-: It can react with 2-chloro-5-nitro-pyridine to produce 5-nitro-2-phenethyl-pyridine. This reaction will need reagent tetra-n-butylammonium potassium carbonate, catalyst Pd(PPh3)4, and the menstruum dioxane. The reaction time is 18 hours with heating, and the yield is about 53%.
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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 protective clothing, 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: OB(O)CCc1ccccc1
(2)InChI: InChI=1/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
(3)InChIKey: VPRUMANMDWQMNF-UHFFFAOYAA