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CAS No.: | 99769-19-4 |
---|---|
Name: | 3-Methoxycarbonylphenylboronic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C8H9BO4 |
Molecular Weight: | 179.968 |
Synonyms: | (3-Methoxycarbonylphenyl)Boronic Acid;3-(Methoxycarbonyl)benzeneboronic acid;3-(Methoxycarbonyl)phenylboronic acid; |
Density: | 1.25 g/cm3 |
Melting Point: | 205-208 °C(lit.) |
Boiling Point: | 359.9 °C at 760 mmHg |
Flash Point: | 171.5 °C |
Solubility: | Reacts with water. |
Appearance: | White to light yellow crystal powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26-36 |
PSA: | 66.76000 |
LogP: | -0.84700 |
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The 3-Methoxycarbonylphenylboronic acid, with the CAS registry number 99769-19-4, has the systematic name of [3-(methoxycarbonyl)phenyl]boronic acid. And the molecular formula of this chemical is C8H9BO4. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Blocks; Boronic Acids; Carboxes; Acids and Derivatives; Boron, Nitrile, Thio,& TM-Cpds; Boronic acids; Aryl; Ester; Organoborons; B (Classes of Boron Compounds); Boronic acid; Chiral chemicals. In addition, it should be stored in the refrigerator(+4°C).
The physical properties of 3-Methoxycarbonylphenylboronic acid are as following: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 9.09; (6)ACD/BCF (pH 7.4): 6.25; (7)ACD/KOC (pH 5.5): 168.62; (8)ACD/KOC (pH 7.4): 116.02; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 44.4 cm3; (15)Molar Volume: 143.1 cm3; (16)Polarizability: 17.6×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 171.5 °C; (20)Enthalpy of Vaporization: 63.9 kJ/mol; (21)Boiling Point: 359.9 °C at 760 mmHg; (22)Vapour Pressure: 8.29E-06 mmHg at 25°C.
Uses of 3-Methoxycarbonylphenylboronic acid: It can react with 2-chloro-5-nitro-biphenyl to produce 4'-nitro-[1,1';2',1'']terphenyl-3-carboxylic acid methyl ester. This reaction will need reagents Pd(OAc)2, K3PO4 and 2-(dicyclohexylphosphino)biphenyl, and the solvent toluene. The reaction time is 1 hour with temperature of 85°C, and the yield is about 86%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(B(O)O)ccc1
(2)InChI: InChI=1/C8H9BO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5,11-12H,1H3
(3)InChIKey: ALTLCJHSJMGSLT-UHFFFAOYAH