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| CAS No.: | 871329-59-8 |
|---|---|
| Name: | 3-(N,N-DIMETHYLSULPHONAMIDO)BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C8H12BNO4S |
| Molecular Weight: | 229.065 |
| Synonyms: | Boronicacid, [3-[(dimethylamino)sulfonyl]phenyl]- (9CI);[3-(N,N-Dimethylaminosulfonyl)phenyl]boronic acid;[3-(N,N-Dimethylsulfamoyl)phenyl]boronic acid;[3-[(Dimethylamino)sulfonyl]phenyl]boronic acid; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 88-92 °C |
| Boiling Point: | 435.6 °C at 760 mmHg |
| Flash Point: | 217.2 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 86.22000 |
| LogP: | -0.30250 |
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Specification
The Boronic acid,B-[3-[(dimethylamino)sulfonyl]phenyl]- is an organic compound with the formula C8H12BNO4S. The systematic name of this chemical is [3-(dimethylsulfamoyl)phenyl]boronic acid. With the CAS registry number 871329-59-8, it is also named as 3-(N,N-Dimethylsulphonamido)benzeneboronic acid. The product's categories are Blocks; BoronicAcids; Sulfonamides.
Physical properties about Boronic acid,B-[3-[(dimethylamino)sulfonyl]phenyl]- are: (1)ACD/LogP: 0.72; (2)ACD/LogD (pH 5.5): 0.72; (3)ACD/LogD (pH 7.4): 0.45; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 86.22 Å2; (8)Index of Refraction: 1.579; (9)Molar Refractivity: 55.24 cm3; (10)Molar Volume: 166.1 cm3; (11)Polarizability: 21.9×10-24cm3; (12)Surface Tension: 56.8 dyne/cm; (13)Density: 1.37 g/cm3; (14)Flash Point: 217.2 °C; (15)Enthalpy of Vaporization: 72.93 kJ/mol; (16)Boiling Point: 435.6 °C at 760 mmHg; (17)Vapour Pressure: 2.33E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)S(=O)(=O)N(C)C)(O)O
(2)InChI: InChI=1/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
(3)InChIKey: SGERXKCDWJPIOS-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
(5)Std. InChIKey: SGERXKCDWJPIOS-UHFFFAOYSA-N