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CAS No.: | 874288-30-9 |
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Name: | 3-(2-BROMOPHENYLCARBAMOYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C13H11BBrNO3 |
Molecular Weight: | 319.94634 |
Synonyms: | Boronicacid, [3-[[(2-bromophenyl)amino]carbonyl]phenyl]- (9CI); |
Density: | 1.59 g/cm3 |
Melting Point: | 252-255℃ |
Hazard Symbols: | Xi |
PSA: | 69.56000 |
LogP: | 1.45420 |
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The Boronic acid,B-[3-[[(2-bromophenyl)amino]carbonyl]phenyl]- is an organic compound with the formula C13H11BBrNO3. The systematic name of this chemical is [3-[(2-bromophenyl)carbamoyl]phenyl]boronic acid. With the CAS registry number 874288-30-9, it is also named as 3-Borono-N-(2-bromophenyl)benzamide. The product's categories are Blocks; BoronicAcids; Bromides.
Physical properties about Boronic acid,B-[3-[[(2-bromophenyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 2.68; (2)ACD/LogD (pH 5.5): 2.67; (3)ACD/LogD (pH 7.4): 2.55; (4)#H bond acceptors: 4; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 69.56 Å2; (8)Index of Refraction: 1.658; (9)Molar Refractivity: 74.11 cm3; (10)Molar Volume: 201 cm3; (11)Polarizability: 29.38×10-24cm3; (12)Surface Tension: 63.8 dyne/cm; (13)Density: 1.59 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)C(=O)Nc2ccccc2Br)(O)O
(2)InChI: InChI=1/C13H11BBrNO3/c15-11-6-1-2-7-12(11)16-13(17)9-4-3-5-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
(3)InChIKey: NNXAOPXQCCLTAC-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C13H11BBrNO3/c15-11-6-1-2-7-12(11)16-13(17)9-4-3-5-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
(5)Std. InChIKey: NNXAOPXQCCLTAC-UHFFFAOYSA-N