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| CAS No.: | 1950-69-2 |
|---|---|
| Name: | 4-Toluenesulfonyl bromide |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C7H7BrO2S |
| Molecular Weight: | 235.101 |
| Synonyms: | p-Toluenesulfonylbromide (7CI,8CI);4-Methylbenzenesulfonyl bromide;Tosyl bromide;p-Tolylsulfonyl bromide;p-Tosyl bromide; |
| Density: | 1.631 g/cm3 |
| Melting Point: | 92-95 ºC |
| Boiling Point: | 311.533 °C at 760 mmHg |
| Flash Point: | 142.21 °C |
| PSA: | 42.52000 |
| LogP: | 3.15940 |
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Specification
The cas register number of 4-Toluenesulfonyl bromide is 1950-69-2. It also can be called as benzenesulfonyl bromide, 4-methyl- and the Systematic name about this chemical is 4-methylbenzenesulfonyl bromide.
Physical properties about 4-Toluenesulfonyl bromide are: (1)ACD/LogP: 2.33 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3 ; (4)ACD/LogD (pH 7.4): 3 ; (5)ACD/BCF (pH 5.5): 57; (6)ACD/BCF (pH 7.4): 57; (7)ACD/KOC (pH 5.5): 628; (8)ACD/KOC (pH 7.4): 628; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 47.918 cm3; (15)Molar Volume: 144.161 cm3; (16)Surface Tension: 45.487 dyne/cm; (17)Density: 1.631 g/cm3; (18)Flash Point: 142.21 °C; (19)Enthalpy of Vaporization: 53.043 kJ/mol; (20)Boiling Point: 311.533 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=S(Br)(=O)c1ccc(cc1)C
2.InChI: InChI=1/C7H7BrO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
3.InChIKey: NTSFJZORNYYLFW-UHFFFAOYAK
4.Std. InChI: InChI=1S/C7H7BrO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3