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| CAS No.: | 548769-96-6 |
|---|---|
| Name: | 4-(N-BENZYLSULPHONAMIDO)BENZENEBORONIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C13H14BNO4S |
| Molecular Weight: | 291.135 |
| Synonyms: | 4-Benzylsulfamoylbenzeneboronicacid;4-N-Benzylsulfamoylphenylboronic acid;[4-(Benzylsulfamoyl)phenyl]boronic acid;N-Benzyl 4-boronobenzenesulfonamide; |
| Density: | 1.382 g/cm3 |
| Melting Point: | 148-150 °C |
| Boiling Point: | 520.535 °C at 760 mmHg |
| Flash Point: | 268.61 °C |
| Hazard Symbols: | Xi |
| PSA: | 95.01000 |
| LogP: | 1.31660 |
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- Total:20 Page 1 of 1 1
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Specification
The Boronic acid,[4-[[(phenylmethyl)amino]sulfonyl]phenyl]- (9CI), with the CAS registry number 548769-96-6, is also known as 4-N-Benzylsulfamoylphenylboronic acid. It belongs to the product categories of Blocks; BoronicAcids; Sulfonamides. This chemical's molecular formula is C13H14BNO4S and molecular weight is 291.13. What's more, its systematic name is [4-(Benzylsulfamoyl)phenyl]boronic acid. The product is irritant and should be stored under cold temperature.
Physical properties of Boronic acid,[4-[[(phenylmethyl)amino]sulfonyl]phenyl]- (9CI) are: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 24; (6)ACD/BCF (pH 7.4): 19; (7)ACD/KOC (pH 5.5): 338; (8)ACD/KOC (pH 7.4): 267; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 95.01 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 75.098 cm3; (15)Molar Volume: 210.636 cm3; (16)Polarizability: 29.771×10-24 cm3; (17)Surface Tension: 62.303 dyne/cm; (18)Density: 1.382 g/cm3; (19)Flash Point: 268.61 °C; (20)Enthalpy of Vaporization: 83.541 kJ/mol; (21)Boiling Point: 520.535 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1ccc(cc1)S(=O)(=O)NCc2ccccc2
(2)InChI: InChI=1S/C13H14BNO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-11-4-2-1-3-5-11/h1-9,15-17H,10H2
(3)InChIKey: LRHAPENXSWTNOS-UHFFFAOYSA-N