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4-Toluenesulfonyl bromide

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Name

4-Toluenesulfonyl bromide

EINECS N/A
CAS No. 1950-69-2 Density 1.631 g/cm3
PSA 42.52000 LogP 3.15940
Solubility N/A Melting Point 92-95 ºC
Formula C7H7BrO2S Boiling Point 311.533 °C at 760 mmHg
Molecular Weight 235.101 Flash Point 142.21 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1950-69-2 (4-Toluenesulfonyl bromide) Hazard Symbols N/A
Synonyms

p-Toluenesulfonylbromide (7CI,8CI);4-Methylbenzenesulfonyl bromide;Tosyl bromide;p-Tolylsulfonyl bromide;p-Tosyl bromide;

Article Data 25

4-Toluenesulfonyl bromide 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

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