3-Carboxy-5-nitrophenylboronic acid

The IUPAC name of 3-Carboxy-5-nitrophenylboronic acid is 3-borono-5-nitrobenzoic acid. With the CAS registry number 101084-81-5, it is also named as Benzoicacid, 3-borono-5-nitro-. The product's categories are Blocks; BoronicAcids; Carboxes; Aryl; Nitro; Organoborons; Boronic Acid. In addition, its molecular formula is C₇H₆BNO₆ and molecular weight is 210.94.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -2.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 90.58 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 45.59 cm³; (15)Molar Volume: 129.8 cm³; (16)Polarizability: 18.07×10^-24cm³; (17)Surface Tension: 80.8 dyne/cm; (18)Density: 1.62 g/cm³; (19)Flash Point: 257.8 °C; (20)Enthalpy of Vaporization: 81.26 kJ/mol; (21)Boiling Point: 502.6 °C at 760 mmHg; (22)Vapour Pressure: 6.36E-11 mmHg at 25 °C.

Preparation of 3-Carboxy-5-nitrophenylboronic acid: this chemical can be prepared by 3-Dihydroxyboranyl-benzoic acid.



This reaction needs conc. H₂SO₄ and fuming HNO₃ at temperature of 20 °C. The reaction time is 45 min. The yield is 53 %.

Uses of 3-Carboxy-5-nitrophenylboronic acid: it can be used to produce 3-Amino-5-dihydroxyboranyl-benzoic acid.



This reaction needs H₂, Raney Ni and Ethanol for 4 hours. The yield is 92 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c1cc(cc(B(O)O)c1)C(=O)O
(2)InChI: InChI=1/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
(3)InChIKey: WNIFCLWDGNHGMX-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
(5)Std. InChIKey: WNIFCLWDGNHGMX-UHFFFAOYSA-N