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Boronic acid,B-[3-[[(4-cyanophenyl)amino]carbonyl]phenyl]-

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Name

Boronic acid,B-[3-[[(4-cyanophenyl)amino]carbonyl]phenyl]-

EINECS N/A
CAS No. 850567-36-1 Density 1.34 g/cm3
PSA 93.35000 LogP 0.56338
Solubility N/A Melting Point 232-238 ºC
Formula C10H9BN2O3S Boiling Point N/A
Molecular Weight 266.06 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 850567-36-1 (3-(4-CYANOPHENYL)AMINOCARBONYLPHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [3-[[(4-cyanophenyl)amino]carbonyl]phenyl]- (9CI);[3-[(4-Cyanophenyl)carbamoyl]phenyl]boronic acid;3-(4-Cyanophenyl)aminocarbonylphenylboronic acid;

 

Boronic acid,B-[3-[[(4-cyanophenyl)amino]carbonyl]phenyl]- Specification

The Boronic acid,B-[3-[[(4-cyanophenyl)amino]carbonyl]phenyl]-, with the CAS registry number 850567-36-1, is also known as 3-(4-Cyanophenyl)aminocarbonylphenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C10H9BN2O3S and molecular weight is 248.07. What's more, its systematic name is [3-[(4-cyanophenyl)carbamoyl]phenyl]boronic acid. 

Physical properties of Boronic acid,B-[3-[[(4-cyanophenyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.79; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 93.35 Å2; (9)Index of Refraction: 1.636; (10)Molar Refractivity: 70.96 cm3; (11)Molar Volume: 197.7 cm3; (12)Polarizability: 28.13×10-24cm3; (13)Surface Tension: 66.6 dyne/cm; (14)Density: 1.34 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)C(=O)Nc2ccc(cc2)C#N)(O)O
(2)InChI: InChI=1S/C14H11BN2O3/c16-9-10-4-6-13(7-5-10)17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,(H,17,18)
(3)InChIKey: WDWVOWXKMQNJOX-UHFFFAOYSA-N

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