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4-(Benzoylamino)benzeneboronic acid

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Name

4-(Benzoylamino)benzeneboronic acid

EINECS N/A
CAS No. 397843-80-0 Density 1.28 g/cm3
PSA 69.56000 LogP 0.69170
Solubility N/A Melting Point 194-196 °C
Formula C13H12BNO3 Boiling Point N/A
Molecular Weight 241.05 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 397843-80-0 (4-(Benzoylamino)benzeneboronic acid) Hazard Symbols IrritantXi
Synonyms

4-BENZAMIDOPHENYLBORONIC ACID

Article Data 4

4-(Benzoylamino)benzeneboronic acid 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

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