Methyl 4-boronobenzoate

The IUPAC name of this chemical is (4-methoxycarbonylphenyl)boronic acid. With the CAS registry number 99768-12-4, it is also named as Benzoic acid, 4-borono-, methyl ester. The product's categories are Blocks; Boronic Acids; Carboxes; Boronic Acid Series; Acids and Derivatives; Boron, Nitrile, Thio & TM-Cpds; Aryl; Organoborons; B (Classes of Boron Compounds); Chiral Chemicals. 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 and stored in the cool and dry place which must be away from oxidant.

The other characteristics of this product can be summarized as: (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): 1.39; (5)ACD/BCF (pH 5.5): 9.08; (6)ACD/BCF (pH 7.4): 6.06; (7)ACD/KOC (pH 5.5): 168.52; (8)ACD/KOC (pH 7.4): 112.5; (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^-24 cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 162.9 °C; (20)Enthalpy of Vaporization: 62.25 kJ/mol; (21)Boiling Point: 345.8 °C at 760 mmHg; (22)Vapour Pressure: 2.29E-05 mmHg at 25°C.

Uses of 4-(Methoxycarbonyl)phenylboronic acid: It can react with 2-iodo-naphthalene to get 4-naphthalen-2-yl-benzoic acid methyl ester. This reaction needs reagent Cu(I) thiophene-2-carboxylate, catalytic agent Pd(PPh₃)₄ and solvent tetrahydrofuran at temperature of 20 °C. The yield is 72%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC)c1ccc(B(O)O)cc1
2. InChI:InChI=1/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3
3. InChIKey:PQCXFUXRTRESBD-UHFFFAOYAA