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

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Name

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

EINECS N/A
CAS No. 252663-47-1 Density 1.24 g/cm3
PSA 69.56000 LogP 0.68730
Solubility N/A Melting Point 212-218 °C
Formula C14H14BNO3 Boiling Point N/A
Molecular Weight 255.08 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 22-36
Molecular Structure Molecular Structure of 252663-47-1 (4-(N-BENZYLAMINOCARBONYL)PHENYLBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

Boronicacid, [4-[[(phenylmethyl)amino]carbonyl]phenyl]- (9CI);[4-[[(Phenylmethyl)amino]carbonyl]phenyl]boronic acid;

 

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

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

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