4-Ethoxycarbonyl-2-nitrophenylboronic acid

The Benzoic acid,4-borono-3-nitro-, 1-ethyl ester, with the CAS registry number 5785-70-6, has the systematic name of [4-(ethoxycarbonyl)-2-nitrophenyl]boronic acid. It belongs to the following product categories:Bblocks; BoronicAcids; Carboxes; NitroCompounds; Boronic acids. And the molecular formula of this chemical is C₉H₁₀BNO₆.

The physical properties of Benzoic acid,4-borono-3-nitro-, 1-ethyl ester are as following: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 11.6; (6)ACD/BCF (pH 7.4): 3.38; (7)ACD/KOC (pH 5.5): 199.32; (8)ACD/KOC (pH 7.4): 58.11; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 90.58 Å²; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 55.06 cm³; (15)Molar Volume: 171.2 cm³; (16)Polarizability: 21.82×10^-24cm³; (17)Surface Tension: 58 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 223.1 °C; (20)Enthalpy of Vaporization: 74.11 kJ/mol; (21)Boiling Point: 445.3 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-08 mmHg at 25°C.

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-][N+](=O)c1cc(ccc1B(O)O)C(=O)OCC
(2)InChI: InChI=1/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
(3)InChIKey: GCDAYMSNTGTFDC-UHFFFAOYAP