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| CAS No.: | 871332-99-9 |
|---|---|
| Name: | 5-(N,N-DIMETHYLSULFAMOYL)-2-METHYLPHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H14BNO4S |
| Molecular Weight: | 243.091 |
| Synonyms: | Boronicacid, [5-[(dimethylamino)sulfonyl]-2-methylphenyl]- (9CI); |
| Density: | 1.33 g/cm3 |
| Melting Point: | 86-92 °C |
| Boiling Point: | 440.7 °C at 760 mmHg |
| Flash Point: | 220.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 86.22000 |
| LogP: | 0.00590 |
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- Total:32 Page 1 of 1 1
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Specification
The Boronic acid,B-[5-[(dimethylamino)sulfonyl]-2-methylphenyl]- is an organic compound with the formula C9H14BNO4S. The systematic name of this chemical is [5-(dimethylsulfamoyl)-2-methyl-phenyl]boronic acid. With the CAS registry number 871332-99-9, it is also named as 5-(N,N-Dimethylsulphamoyl)-2-methylbenzeneboronic acid. The product's categories are Blocks; BoronicAcids; Sulfonamides.
Physical properties about Boronic acid,B-[5-[(dimethylamino)sulfonyl]-2-methylphenyl]- are: (1)ACD/LogP: 1.18; (2)ACD/LogD (pH 5.5): 1.18; (3)ACD/LogD (pH 7.4): 0.95; (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: 1.571; (9)Molar Refractivity: 59.86 cm3; (10)Molar Volume: 182 cm3; (11)Polarizability: 23.73×10-24cm3; (12)Surface Tension: 54.4 dyne/cm; (13)Density: 1.33 g/cm3; (14)Flash Point: 220.3 °C; (15)Enthalpy of Vaporization: 73.55 kJ/mol; (16)Boiling Point: 440.7 °C at 760 mmHg; (17)Vapour Pressure: 1.52E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(ccc1C)S(=O)(=O)N(C)C)(O)O
(2)InChI: InChI=1/C9H14BNO4S/c1-7-4-5-8(6-9(7)10(12)13)16(14,15)11(2)3/h4-6,12-13H,1-3H3
(3)InChIKey: ISKRAODOAGHCKV-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C9H14BNO4S/c1-7-4-5-8(6-9(7)10(12)13)16(14,15)11(2)3/h4-6,12-13H,1-3H3
(5)Std. InChIKey: ISKRAODOAGHCKV-UHFFFAOYSA-N