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| CAS No.: | 178432-25-2 |
|---|---|
| Name: | 2-(N,N-Dimethylsulphamoyl)phenylboronic acid |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H12BNO4S |
| Molecular Weight: | 229.065 |
| Synonyms: | Boronicacid, [2-[(dimethylamino)sulfonyl]phenyl]- (9CI);[2-(N,N-Dimethylsulfamoyl)phenyl]boronic acid; |
| Density: | 1.37 g/cm3 |
| Boiling Point: | 428.5 °C at 760 mmHg |
| Flash Point: | 213 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
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Specification
This chemical is called [2-(Dimethylsulfamoyl)phenyl]boronic acid, and its CAS registry number is 178432-25-2. With the molecular formula of C8H12BNO4S, its molecular weight is 229.06. Additionally, its product categories are Blocks; Boronic Acids; Sulfonamides; Boron, Nitrile, Thio,& TM-Cpds.
Other characteristics of the [2-(Dimethylsulfamoyl)phenyl]boronic acid can be summarised as followings: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 2.07; (6)ACD/BCF (pH 7.4): 1.67; (7)ACD/KOC (pH 5.5): 58.6; (8)ACD/KOC (pH 7.4): 47.08; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.22 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 55.24 cm3; (15)Molar Volume: 166.1 cm3; (16)Polarizability: 21.9×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 213 °C; (20)Enthalpy of Vaporization: 72.07 kJ/mol; (21)Boiling Point: 428.5 °C at 760 mmHg; (22)Vapour Pressure: 4.17E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(c1ccccc1B(O)O)N(C)C
2.InChI: InChI=1/C8H12BNO4S/c1-10(2)15(13,14)8-6-4-3-5-7(8)9(11)12/h3-6,11-12H,1-2H3
3.InChIKey: GCHDOHKUPJUTCB-UHFFFAOYAG