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CAS No.: | 850567-36-1 |
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Name: | 3-(4-CYANOPHENYL)AMINOCARBONYLPHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C10H9BN2O3S |
Molecular Weight: | 266.06 |
Synonyms: | Boronicacid, [3-[[(4-cyanophenyl)amino]carbonyl]phenyl]- (9CI);[3-[(4-Cyanophenyl)carbamoyl]phenyl]boronic acid;3-(4-Cyanophenyl)aminocarbonylphenylboronic acid; |
Density: | 1.34 g/cm3 |
Melting Point: | 232-238 ºC |
Hazard Symbols: | Xi |
PSA: | 93.35000 |
LogP: | 0.56338 |
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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