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Basic Information
CAS No.: 913836-05-2
Name: 3-[N-(4-METHOXYBENZYL)SULFAMOYL]PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 913836-05-2 (3-[N-(4-METHOXYBENZYL)SULFAMOYL]PHENYLBORONIC ACID)
Formula: C14H16BNO5S
Molecular Weight: 321.15654
Synonyms: Boronicacid, [3-[[[(4-methoxyphenyl)methyl]amino]sulfonyl]phenyl]- (9CI);
Density: 1.38g/cm3
Melting Point: 110-112°C
Boiling Point: 573 °C at 760 mmHg
Flash Point: 300.3 °C
Hazard Symbols: IrritantXi
PSA: 104.24000
LogP: 1.32520
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Specification

The Boronicacid, B-[3-[[[(4-methoxyphenyl)methyl]amino]sulfonyl]phenyl]-, with CAS registry number 913836-05-2, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of [3-[(4-methoxyphenyl)methylsulfamoyl]phenyl]boronic acid. And the chemical formula of this chemical is C14H16BNO5S.

Physical properties of Boronicacid, B-[3-[[[(4-methoxyphenyl)methyl]amino]sulfonyl]phenyl]-: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 1.79; (5)#H bond acceptors: 6; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 104.24 Å2; (9)Index of Refraction: 1.617; (10)Molar Refractivity: 81.46 cm3; (11)Molar Volume: 232.5 cm3; (12)Polarizability: 32.29×10-24cm3; (13)Surface Tension: 61.2 dyne/cm; (14)Density: 1.38 g/cm3; (15)Flash Point: 300.3 °C; (16)Enthalpy of Vaporization: 90.34 kJ/mol; (17)Boiling Point: 573 °C at 760 mmHg; (18)Vapour Pressure: 5.73E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)S(=O)(=O)NCc2ccc(cc2)OC)(O)O
(2)InChI: InChI=1/C14H16BNO5S/c1-21-13-7-5-11(6-8-13)10-16-22(19,20)14-4-2-3-12(9-14)15(17)18/h2-9,16-18H,10H2,1H3
(3)InChIKey: BZQHVSULVGIBQT-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C14H16BNO5S/c1-21-13-7-5-11(6-8-13)10-16-22(19,20)14-4-2-3-12(9-14)15(17)18/h2-9,16-18H,10H2,1H3
(5)Std. InChIKey: BZQHVSULVGIBQT-UHFFFAOYSA-N