(3-ETHOXYCARBONYL-5-NITROPHENYL)BORONIC ACID

The systematic name of 3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid is [3-(ethoxycarbonyl)-5-nitrophenyl]boronic acid. With the CAS registry number 850568-37-5, it is also named as Benzoic acid, 3-borono-5-nitro-, ethyl ester. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C₉H₁₀BNO₆ and its molecular weight is 238.99.

The other characteristics of 3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid can be summarized as: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 9.9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 170.2; (8)ACD/KOC (pH 7.4): 11.72; (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: 225.8 °C; (20)Melting Point: 158-163 °C; (21)Enthalpy of Vaporization: 74.66 kJ/mol; (22)Boiling Point: 449.7 °C at 760 mmHg; (23)Vapour Pressure: 7.13E-09 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. 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)OCC
(2)InChI: InChI=1/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3
(3)InChIKey: JTIBFRZYCUDXOK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3
(5)Std. InChIKey: JTIBFRZYCUDXOK-UHFFFAOYSA-N