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CAS No.: | 850568-58-0 |
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Name: | (4-Benzyloxycarbonyl-2-nitro)benzeneboronic acid |
Molecular Structure: | |
Formula: | C14H12BNO6 |
Molecular Weight: | 301.06 |
Synonyms: | (4-Benzyloxycarbonyl-2-nitro)phenylboronic acid;Benzyl 4-borono-3-nitrobenzoate; |
Density: | 1.4 g/cm3 |
Melting Point: | 192-200 °C |
Boiling Point: | 533.3 °C at 760 mmHg |
Flash Point: | 276.3 °C |
Hazard Symbols: | Xi |
PSA: | 112.58000 |
LogP: | 1.15480 |
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The systematic name of (4-Benzyloxycarbonyl-2-nitro)benzeneboronic acid is {4-[(benzyloxy)carbonyl]-2-nitrophenyl}boronic acid. With the CAS registry number 850568-58-0, it is also named as Benzyl 4-borono-3-nitrobenzoate. The product's categories are Blocks; Boronic Acids; Carboxes; Nitro Compounds. It should be stored in cold place. In addition, its molecular formula is C14H12BNO6 and its molecular weight is 301.06.
The other characteristics of (4-Benzyloxycarbonyl-2-nitro)benzeneboronic acid can be summarized as: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 90.58 Å2; (7)Index of Refraction: 1.618; (8)Molar Refractivity: 75.14 cm3; (9)Molar Volume: 214.3 cm3; (10)Polarizability: 29.79×10-24cm3; (11)Surface Tension: 64 dyne/cm; (12)Density: 1.4 g/cm3; (13)Flash Point: 276.3 °C; (14)Melting Point: 192-200 °C; (15)Enthalpy of Vaporization: 85.18 kJ/mol; (16)Boiling Point: 533.3 °C at 760 mmHg; (17)Vapour Pressure: 3.34E-12 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c2c(B(O)O)ccc(C(=O)OCc1ccccc1)c2
(2)InChI: InChI=1/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-7-12(15(18)19)13(8-11)16(20)21/h1-8,18-19H,9H2
(3)InChIKey: WCPSHLUESXPJCV-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-7-12(15(18)19)13(8-11)16(20)21/h1-8,18-19H,9H2
(5)Std. InChIKey: WCPSHLUESXPJCV-UHFFFAOYSA-N