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| CAS No.: | 397843-80-0 |
|---|---|
| Name: | 4-(Benzoylamino)benzeneboronic acid |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C13H12BNO3 |
| Molecular Weight: | 241.05 |
| Synonyms: | 4-BENZAMIDOPHENYLBORONIC ACID |
| Density: | 1.28 g/cm3 |
| Melting Point: | 194-196 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 69.56000 |
| LogP: | 0.69170 |
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- Total:29 Page 1 of 1 1
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Specification
The 4-(Benzoylamino)benzeneboronic acid is an organic compound with the formula C13H12BNO3. The systematic name of this chemical is {4-[(phenylcarbonyl)amino]phenyl}boronic acid. With the CAS registry number 397843-80-0, it is also named as boronic acid, B-[4-(benzoylamino)phenyl]-. The product's categories are Blocks; BoronicAcids.
Physical properties about 4-(Benzoylamino)benzeneboronic acid are: (1)ACD/LogP: 1.99; (2)ACD/LogD (pH 5.5): 1.99; (3)ACD/LogD (pH 7.4): 1.97; (4)ACD/BCF (pH 5.5): 19.18; (5)ACD/BCF (pH 7.4): 18.21; (6)ACD/KOC (pH 5.5): 288.27; (7)ACD/KOC (pH 7.4): 273.72; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 38.77 Å2; (12)Index of Refraction: 1.623; (13)Molar Refractivity: 66.39 cm3; (14)Molar Volume: 188.2 cm3; (15)Polarizability: 26.32×10-24cm3; (16)Surface Tension: 57 dyne/cm; (17)Density: 1.28 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)B(O)O)c2ccccc2
(2)InChI: InChI=1/C13H12BNO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-9,17-18H,(H,15,16)
(3)InChIKey: FWZVIUZIYYIKRK-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C13H12BNO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-9,17-18H,(H,15,16)
(5)Std. InChIKey: FWZVIUZIYYIKRK-UHFFFAOYSA-N