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CAS No.: | 252663-47-1 |
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Name: | 4-(N-BENZYLAMINOCARBONYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C14H14BNO3 |
Molecular Weight: | 255.08 |
Synonyms: | Boronicacid, [4-[[(phenylmethyl)amino]carbonyl]phenyl]- (9CI);[4-[[(Phenylmethyl)amino]carbonyl]phenyl]boronic acid; |
Density: | 1.24 g/cm3 |
Melting Point: | 212-218 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22-36 |
Safety: | 26 |
PSA: | 69.56000 |
LogP: | 0.68730 |
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The Boronic acid,B-[4-[[(phenylmethyl)amino]carbonyl]phenyl]- is an organic compound with the formula C14H14BNO3. The IUPAC name of this chemical is [4-(benzylcarbamoyl)phenyl]boronic acid. With the CAS registry number 252663-47-1, it is also named as 4-(N-Benzylaminocarbonyl)phenylboronic acid. The product's categories are Blocks; BoronicAcids; Aryl; Organoborons.
Physical properties about Boronic acid,B-[4-[[(phenylmethyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 2.32; (2)ACD/LogD (pH 5.5): 2.32; (3)ACD/LogD (pH 7.4): 2.24; (4)ACD/BCF (pH 5.5): 33.9; (5)ACD/BCF (pH 7.4): 28.22; (6)ACD/KOC (pH 5.5): 433.13; (7)ACD/KOC (pH 7.4): 360.62; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 38.77 Å2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 71.02 cm3; (14)Molar Volume: 204.4 cm3; (15)Polarizability: 28.15×10-24cm3; (16)Surface Tension: 55.1 dyne/cm; (17)Density: 1.24 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCc1ccccc1)c2ccc(B(O)O)cc2
(2)InChI: InChI=1/C14H14BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
(3)InChIKey: AAUCAVUVHBOOPF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H14BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
(5)Std. InChIKey: AAUCAVUVHBOOPF-UHFFFAOYSA-N