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Cas Database

Name	N-(4-Acetylphenyl)methanesulfonamide	EINECS	N/A
CAS No.	5317-89-5	Density	1.32 g/cm³
PSA	71.62000	LogP	2.41450
Solubility	N/A	Melting Point	150-152 °C
Formula	C₉H₁₁NO₃S	Boiling Point	369.4 °C at 760 mmHg
Molecular Weight	213.257	Flash Point	177.2 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	Xi
Synonyms	Methanesulfonamide, N-(4-acetylphenyl)-;N-(4-Acetyl-phenyl)-methanesulfon-amide;	Article Data	29

N-(4-Acetylphenyl)methanesulfonamide Synthetic route

: 99-92-3
4-Aminoacetophenone

: 124-63-0
methanesulfonyl chloride

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

Conditions

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%

: 3144-09-0
methanesulfonamide

: 99-90-1
para-bromoacetophenone

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

Conditions

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%

: N-(4-acetylphenyl)-N-(methylsulfonyl)methanesulfonamide

A: 1-[4-amino-3-(methylsulfonyl) phenyl] ethanone

B: 5317-89-5
4'-(methylsulfonylamino)acetophenone

C: 5470-49-5
4-methanesulfonylphenylamine

D: 99-92-3
4-Aminoacetophenone

Conditions

Conditions	Yield
In acetonitrile for 24h; Inert atmosphere; Irradiation;	A 26% B 12% C 5% D 30%

: 1197-22-4
N-phenylmethanesulfonamide

: 108-24-7
acetic anhydride

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

Conditions

Conditions	Yield
With aluminium trichloride In 1,2-dichloro-ethane Friedel-Crafts acylation;

: 99-92-3
4-Aminoacetophenone

: 7143-01-3
Methanesulfonic anhydride

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

Conditions

Conditions	Yield
With pyridine; sodium hydrogencarbonate In dichloromethane

: 4'-acetyl-2'-bromomethanesulfonanilide

: 367-27-1
2,4-difluorophenol

A: 5317-89-5
4'-(methylsulfonylamino)acetophenone

B: 4'-acetyl-2'-(2,4-difluorophenoxy)methanesulfonanilide

Conditions

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.

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

: N-[4-(1-hydrazonoethyl)phenyl]methanesulfonamide

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate; hydrazine In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere;	99%

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

: 4'-acetyl-2'-bromomethanesulfonanilide

Conditions

Conditions	Yield
With bromine; acetic acid In water at 15℃; for 7h; Large scale; regiospecific reaction;	97%

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

: 74-88-4
methyl iodide

: N-(4-acetyl-phenyl)-N-methyl-methanesulfonamide

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 12h;	93%

: 5317-89-5
4'-(methylsulfonylamino)acetophenone

: 5577-42-4
N-[4-(2-bromoacetyl)phenyl]methanesulfonamide

Conditions

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%

N-(4-Acetylphenyl)methanesulfonamide Specification

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

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