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3-[(Benzylamino)carbonyl]phenylboronic acid

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Name

3-[(Benzylamino)carbonyl]phenylboronic acid

EINECS N/A
CAS No. 625470-96-4 Density 1.24 g/cm3
PSA 69.56000 LogP 0.68730
Solubility N/A Melting Point 224-230 °C
Formula C14H14BNO3 Boiling Point N/A
Molecular Weight 255.08 Flash Point N/A
Transport Information N/A Appearance white crystal powder
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 625470-96-4 (3-[(Benzylamino)carbonyl]phenylboronic acid) Hazard Symbols IrritantXi
Synonyms

[3-(Benzylcarbamoyl)phenyl]boronicacid;Boronicacid, [3-[[(phenylmethyl)amino]carbonyl]phenyl]- (9CI);3-(Benzylaminocarbonyl)phenylboronic acid;

 

3-[(Benzylamino)carbonyl]phenylboronic acid Specification

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

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