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| CAS No.: | 151169-75-4 |
|---|---|
| Name: | 3,4-Dichlorophenylboronic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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|
|
| Formula: | C6H5BCl2O2 |
| Molecular Weight: | 190.821 |
| Synonyms: | 3,4-Dichlorophenylboronic acid |
| EINECS: | 629-198-2 |
| Density: | 1.47 g/cm3 |
| Melting Point: | 280-285 ºC |
| Boiling Point: | 339.2 ºC at 760 mmHg |
| Flash Point: | 159 ºC |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi, F
|
| Risk Codes: | 11-19-36/37/38 |
| Safety: | 16-26-33-36-37/39 |
| PSA: | 40.46000 |
| LogP: | 0.67320 |
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Specification
The 3,4-Dichlorophenylboronic acid, with its CAS registry number 151169-75-4, has the IUPAC name of (3,4-dichlorophenyl)boronic acid. For being a kind of white to off-white powder, it is usually applied as the pharmaceutic intermediates, with its product categories are including Blocks; BoronicAcids; Boronic Acid Series; Aryl; Halogenated; Organoborons; Boronic Acids. When store it, keep it in the dry, cool and well-ventilated place, away from the oxidizing materials.
The characteristics of 3,4-Dichlorophenylboronic acid are as follows: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 60.45; (6)ACD/BCF (pH 7.4): 29.48; (7)ACD/KOC (pH 5.5): 653.22; (8)ACD/KOC (pH 7.4): 318.59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 42.94 cm3; (15)Molar Volume: 129.4 cm3; (16)Polarizability: 17.02×10-24 cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 159 °C; (20)Enthalpy of Vaporization: 61.5 kJ/mol; (21)Boiling Point: 339.2 °C at 760 mmHg; (22)Vapour Pressure: 3.62E-05 mmHg at 25°C; (23)Exact Mass: 189.975965; (24)MonoIsotopic Mass: 189.975965; (25)Topological Polar Surface Area: 40.5; (26)Heavy Atom Count: 11; (27)Complexity: 134.
Use of this chemical: 3,4-Dichlorophenylboronic acid could react with oxazolidin-2-one to produce 3-(3,4-dichloro-phenyl)-oxazolidin-2-one. This reaction could happen in the presence of the reagent of triethylamine, cupric acetate and the solvent of CH2Cl2, and it needs 50 hours to react in the ambient temperature.
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When you are dealing with this chemical, you should be very careful. For one thing, it is irritating to eyes, respiratory system and skin and then may cause inflammation to the skin or other mucous membranes. For another thing, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water. Due to so many dangers. you should wear suitable protective clothing, gloves and eye/face protection. And then take precautionary measures against static discharges. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. What's more, keep it away from sources of ignition - No smoking.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: B(C1=CC(=C(C=C1)Cl)Cl)(O)O
(2)InChI: InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
(3)InChIKey: JKIGHOARKAIPJI-UHFFFAOYSA-N