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CAS No.: | 5317-89-5 |
---|---|
Name: | N-(4-Acetylphenyl)methanesulfonamide |
Article Data: | 29 |
Molecular Structure: | |
Formula: | C9H11NO3S |
Molecular Weight: | 213.257 |
Synonyms: | Methanesulfonamide, N-(4-acetylphenyl)-;N-(4-Acetyl-phenyl)-methanesulfon-amide; |
Density: | 1.32 g/cm3 |
Melting Point: | 150-152 °C |
Boiling Point: | 369.4 °C at 760 mmHg |
Flash Point: | 177.2 °C |
Hazard Symbols: | Xi |
PSA: | 71.62000 |
LogP: | 2.41450 |
4-Aminoacetophenone
methanesulfonyl chloride
4'-(methylsulfonylamino)acetophenone
Conditions | Yield |
---|---|
With pyridine In dichloromethane at 0 - 20℃; for 23h; Inert atmosphere; | 100% |
With pyridine In dichloromethane at 0 - 20℃; for 16h; | 98% |
In dichloromethane at 20 - 25℃; for 1h; Large scale; | 96% |
methanesulfonamide
para-bromoacetophenone
4'-(methylsulfonylamino)acetophenone
Conditions | Yield |
---|---|
With potassium phosphate; copper(l) iodide; dimethylaminoacetic acid In N,N-dimethyl-formamide for 48h; Heating; | 96% |
With bis(η3-allyl-μ-chloropalladium(II)); potassium carbonate; tert-butyl XPhos In 2-methyltetrahydrofuran at 80℃; for 6h; Inert atmosphere; | 95% |
With di-tert-butyl(2,2-diphenyl-1-methyl-1-cyclopropyl)phosphine; bis(η3-allyl-μ-chloropalladium(II)); sodium t-butanolate In water at 50℃; for 24h; Inert atmosphere; Green chemistry; | 85% |
B
4'-(methylsulfonylamino)acetophenone
C
4-methanesulfonylphenylamine
D
4-Aminoacetophenone
Conditions | Yield |
---|---|
In acetonitrile for 24h; Inert atmosphere; Irradiation; | A 26% B 12% C 5% D 30% |
N-phenylmethanesulfonamide
acetic anhydride
4'-(methylsulfonylamino)acetophenone
Conditions | Yield |
---|---|
With aluminium trichloride In 1,2-dichloro-ethane Friedel-Crafts acylation; |
4-Aminoacetophenone
Methanesulfonic anhydride
4'-(methylsulfonylamino)acetophenone
Conditions | Yield |
---|---|
With pyridine; sodium hydrogencarbonate In dichloromethane |
Conditions | Yield |
---|---|
With pyridine; potassium carbonate; copper(l) chloride at 115℃; for 6h; Reagent/catalyst; Time; Ullmann Condensation; Inert atmosphere; Large scale; | A 35 %Chromat. B 54 %Chromat. |
4'-(methylsulfonylamino)acetophenone
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate; hydrazine In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere; | 99% |
4'-(methylsulfonylamino)acetophenone
Conditions | Yield |
---|---|
With bromine; acetic acid In water at 15℃; for 7h; Large scale; regiospecific reaction; | 97% |
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 12h; | 93% |
Conditions | Yield |
---|---|
With bromine; acetic acid at 55℃; for 0.25h; regiospecific reaction; | 92% |
With aluminium trichloride; bromine In chloroform at 0℃; for 0.5h; | 81% |
With tetra-N-butylammonium tribromide In methanol; dichloromethane at 20℃; for 19h; Inert atmosphere; | 60% |
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The CAS register number of N-(4-Acetylphenyl)methanesulfonamide is 5317-89-5. It also can be called as Methanesulfonamide, N-(4-acetylphenyl)- and the systematic name about this chemical is N-(4-acetylphenyl)methanesulfonamide. The molecular formula about this chemical is C9H11NO3S and molecular weight is 213.25.
Physical properties about N-(4-Acetylphenyl)methanesulfonamide are: (1)ACD/LogP: 0.66; (2)#H bond acceptors: 4; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 62.83Å2; (6)Index of Refraction: 1.573; (7)Molar Refractivity: 53.21 cm3; (8)Molar Volume: 161.4 cm3; (9)Polarizability: 21.09x10-24cm3; (10)Surface Tension: 52.4 dyne/cm; (11)Flash Point: 177.2 °C; (12)Enthalpy of Vaporization: 61.62 kJ/mol; (13)Boiling Point: 369.4 °C at 760 mmHg; (14)Vapour Pressure: 1.19E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-amino-phenyl)-ethanone and methanesulfonyl chloride. This reaction will need reagent Py.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(Nc1ccc(cc1)C(=O)C)C
(2)InChI: InChI=1/C9H11NO3S/c1-7(11)8-3-5-9(6-4-8)10-14(2,12)13/h3-6,10H,1-2H3
(3)InChIKey: BQBFGIIQPXLTKM-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H11NO3S/c1-7(11)8-3-5-9(6-4-8)10-14(2,12)13/h3-6,10H,1-2H3
(5)Std. InChIKey: BQBFGIIQPXLTKM-UHFFFAOYSA-N