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Basic Information
CAS No.: 871332-90-0
Name: 3-(BENZYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 871332-90-0 (3-(BENZYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID)
Formula: C14H13BN2O5
Molecular Weight: 300.07
Synonyms: Boronicacid, [3-nitro-5-[[(phenylmethyl)amino]carbonyl]phenyl]- (9CI);
Density: 1.39 g/cm3
Melting Point: 246-248 °C
Hazard Symbols: IrritantXi
PSA: 115.38000
LogP: 1.11870
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Specification

The Boronic acid,B-[3-nitro-5-[[(phenylmethyl)amino]carbonyl]phenyl]- is an organic compound with the formula C14H13BN2O5. The systematic name of this chemical is [3-(benzylcarbamoyl)-5-nitro-phenyl]boronic acid. With the CAS registry number 871332-90-0, it is also named as 3-(Benzylaminocarbonyl)-5-nitrobenzeneboronic acid. The product's categories are Blocks; BoronicAcids.

Physical properties about Boronic acid,B-[3-nitro-5-[[(phenylmethyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 2.23; (2)ACD/LogD (pH 5.5): 2.18; (3)ACD/LogD (pH 7.4): 1.2; (4)#H bond acceptors: 7; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 7; (7)Polar Surface Area: 115.38 Å2; (8)Index of Refraction: 1.632; (9)Molar Refractivity: 77.05 cm3; (10)Molar Volume: 215.8 cm3; (11)Polarizability: 30.54×10-24cm3; (12)Surface Tension: 65.6 dyne/cm; (13)Density: 1.39 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NCc2ccccc2)(O)O
(2)InChI: InChI=1/C14H13BN2O5/c18-14(16-9-10-4-2-1-3-5-10)11-6-12(15(19)20)8-13(7-11)17(21)22/h1-8,19-20H,9H2,(H,16,18)
(3)InChIKey: XZIKQHJBSBUSGP-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H13BN2O5/c18-14(16-9-10-4-2-1-3-5-10)11-6-12(15(19)20)8-13(7-11)17(21)22/h1-8,19-20H,9H2,(H,16,18)
(5)Std. InChIKey: XZIKQHJBSBUSGP-UHFFFAOYSA-N