3-[(Benzylamino)carbonyl]phenylboronic acid

The systematic name of 3-[(Benzylamino)carbonyl]phenylboronic acid is [3-(benzylcarbamoyl)phenyl]boronic acid. With the CAS registry number 625470-96-4, it is also named as Boronic acid,B-[3-[[(phenylmethyl)amino]carbonyl]phenyl]-. The product's categories are Blocks; Boronic Acids; Aryl; Organoborons. Besides, it is white crystal powder. In addition, its molecular formula is C₁₄H₁₄BNO₃ and molecular weight is 255.08.

The other characteristics of 3-[(Benzylamino)carbonyl]phenylboronic acid can be summarized as: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 33.83; (6)ACD/BCF (pH 7.4): 24.69; (7)ACD/KOC (pH 5.5): 432.19; (8)ACD/KOC (pH 7.4): 315.49; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 71.02 cm³; (15)Molar Volume: 204.4 cm³; (16)Polarizability: 28.15×10^-24cm³; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.24 g/cm³; (19)Melting Point: 224-230 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(NCc1ccccc1)c2cccc(B(O)O)c2
(2)InChI: InChI=1/C14H14BNO3/c17-14(16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
(3)InChIKey: OBCLAQJSSJOSFL-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C14H14BNO3/c17-14(16-10-11-5-2-1-3-6-11)12-7-4-8-13(9-12)15(18)19/h1-9,18-19H,10H2,(H,16,17)
(5)Std. InChIKey: OBCLAQJSSJOSFL-UHFFFAOYSA-N