3-Ethoxycarbonylphenylboronic acid

The IUPAC name of this chemical is (3-ethoxycarbonylphenyl)boronic acid. With the CAS registry number 4334-87-6, it is also named as Benzoic acid, 3-borono-, ethyl ester. The product's categories are Blocks; Boronic Acids; Carboxes; Substituted Boronic Acids; Aryl; Ester; Organoborons; Boronic Acids and Derivatives. It is white to light yellow crystal powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, kept away from light and stored in the well-ventilated and dry place at the temperature of 0-6 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 23.04; (6)ACD/BCF (pH 7.4): 16.37; (7)ACD/KOC (pH 5.5): 328.25; (8)ACD/KOC (pH 7.4): 233.2; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 49.03 cm³; (15)Molar Volume: 159.5 cm³; (16)Polarizability: 19.43×10^-24 cm³; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 176.6 °C; (20)Enthalpy of Vaporization: 64.89 kJ/mol; (21)Boiling Point: 368.4 °C at 760 mmHg; (22)Vapour Pressure: 4.45E-06 mmHg at 25°C.

Uses of 3-Ethoxycarbonylphenylboronic acid: It can react with C₁₈H₃₆N₂O₅SSi to get 3-{tert-butoxycarbonylimino-[tert-butoxycarbonyl-(2-trimethylsilanyl-ethoxymethyl)-amino]-methyl}-benzoic acid ethyl ester. This reaction needs reagent copper(I) thiophene-2-carboxylate, catalytic agent Pd(PPh₃)₄ and solvent tetrahydrofuran at temperature of 60-70 °C. The reaction time is 16 hours. The yield is 48%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)c1cc(B(O)O)ccc1
2. InChI:InChI=1/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
3. InChIKey:REHVCPNQQBDOJJ-UHFFFAOYAS