Basic Information | Post buying leads | Suppliers |
Name |
(4-Benzyloxycarbonyl-2-nitro)benzeneboronic acid |
EINECS | N/A |
CAS No. | 850568-58-0 | Density | 1.4 g/cm3 |
PSA | 112.58000 | LogP | 1.15480 |
Solubility | N/A | Melting Point |
192-200 °C |
Formula | C14H12BNO6 | Boiling Point | 533.3 °C at 760 mmHg |
Molecular Weight | 301.06 | Flash Point | 276.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
(4-Benzyloxycarbonyl-2-nitro)phenylboronic acid;Benzyl 4-borono-3-nitrobenzoate; |
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