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| CAS No.: | 850568-76-2 |
|---|---|
| Name: | 4-(N,N-DIETHYLSULPHONAMIDO)BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C10H16BNO4S |
| Molecular Weight: | 257.11 |
| Synonyms: | Boronicacid, [4-[(diethylamino)sulfonyl]phenyl]- (9CI);4-(N,N-Diethylsulphonamido)benzeneboronic acid;[4-(Diethylsulfamoyl)phenyl]boronic acid; |
| Density: | 1.29 g/cm3 |
| Melting Point: | 120-124 °C |
| Boiling Point: | 428.2 °C at 760 mmHg |
| Flash Point: | 212.8 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 86.22000 |
| LogP: | 0.47770 |
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Specification
The Boronic acid,B-[4-[(diethylamino)sulfonyl]phenyl]-, with the CAS registry number 850568-76-2, is also known as 4-(N,N-Diethylsulphonamido)benzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Sulfonamides. This chemical's molecular formula is C10H16BNO4S and molecular weight is 257.11. What's more, its systematic name is [4-(diethylsulfamoyl)phenyl]boronic acid.
Physical properties of Boronic acid,B-[4-[(diethylamino)sulfonyl]phenyl]- are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.67; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 86.22 Å2; (9)Index of Refraction: 1.562; (10)Molar Refractivity: 64.5 cm3; (11)Molar Volume: 198.7 cm3; (12)Polarizability: 25.57×10-24cm3; (13)Surface Tension: 52.9 dyne/cm; (14)Density: 1.29 g/cm3; (15)Flash Point: 212.8 °C; (16)Enthalpy of Vaporization: 72.04 kJ/mol; (17)Boiling Point: 428.2 °C at 760 mmHg; (18)Vapour Pressure: 4.27E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)S(=O)(=O)N(CC)CC)(O)O
(2)InChI: InChI=1S/C10H16BNO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
(3)InChIKey: HMGSSHUKMMHXLR-UHFFFAOYSA-N