3,4-METHYLENEDIOXYPHENYLBORONIC ACID

This chemical is called 3,4-Methylenedioxyphenylboronic acid, and its CAS registry number is 94839-07-3. With the molecular formula of C₇H₇BO₄, its product categories are Blocks; Boronic Acids; Aryl; Boronic Acids and Derivatives. In addition, this chemical should be sealed in the cool and dry place, away from oxides.

Other characteristics of the 3,4-Methylenedioxyphenylboronic acid can be summarised as followings: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.488; (4)ACD/LogD (pH 7.4): 0.453; (5)ACD/BCF (pH 5.5): 1.382; (6)ACD/BCF (pH 7.4): 1.276; (7)ACD/KOC (pH 5.5): 43.858; (8)ACD/KOC (pH 7.4): 40.509; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.92 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 39.348 cm³; (15)Molar Volume: 116.652 cm³; (16)Polarizability: 15.599×10^-24cm³; (17)Surface Tension: 56.202 dyne/cm; (18)Density: 1.423 g/cm³; (19)Flash Point: 163.867 °C; (20)Enthalpy of Vaporization: 62.434 kJ/mol; (21)Boiling Point: 347.342 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of this chemical: The 3,4-Methylenedioxyphenylboronic acid could react with 2-chloro-quinoline, and obtain the 2-benzo[1,3]dioxol-5-yl-quinoline. This reaction needs the reagent of 2M aq. Na₂CO₃, and the solvents of benzene, ethanol. The yield is 97 %. In addition, this reaction should be taken for 48 hours. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. 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: B(c1ccc2c(c1)OCO2)(O)O
2.InChI: InChI=1/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2
3.InChIKey: CMHPUBKZZPSUIQ-UHFFFAOYAP