o-fluoro-benzoic acid
2-fluoro-5-chlorosulfonylbenzoic acid
Conditions | Yield |
---|---|
With chlorosulfonic acid In water | 78.1% |
With chlorosulfonic acid | 77% |
With chlorosulfonic acid at 0 - 75℃; | 76% |
2-fluoro-5-chlorosulfonylbenzoic acid
5-(chlorosulfonyl)-2-fluorobenzoyl chloride
Conditions | Yield |
---|---|
With oxalyl dichloride In N,N-dimethyl-formamide at 0℃; for 1.5h; | 99.99% |
With thionyl chloride Time; Reflux; | |
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1h; |
SEC-BUTYLAMINE
2-fluoro-5-chlorosulfonylbenzoic acid
5-sec-butylsulfamoyl-2-fluoro-benzoic acid
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; | 96% |
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; | 96% |
cyclohexylamine
2-fluoro-5-chlorosulfonylbenzoic acid
5-(N-cyclohexylsulfamoyl)-2-fluorobenzoic acid
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; | 95% |
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; | 95% |
In ethyl acetate at 20℃; for 0.166667h; | 86% |
2-fluoro-5-chlorosulfonylbenzoic acid
3,4-difluoroaniline
3-((3,4-difluorophenyl)carbamoyl)-4-fluorobenzene-1-sulfonyl chloride
Conditions | Yield |
---|---|
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid With thionyl chloride for 1.5h; Reflux; Stage #2: 3,4-difluoroaniline In toluene at 100℃; for 4h; | 92% |
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid With thionyl chloride at 80℃; for 16h; Stage #2: 3,4-difluoroaniline In toluene at 110℃; for 2h; | 2.87 g |
Cyclopentamine
2-fluoro-5-chlorosulfonylbenzoic acid
5-(N-cyclopentylsulfamoyl)-2-fluorobenzoic acid
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; | 90% |
With sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 12h; | 40 g |
2-fluoro-5-chlorosulfonylbenzoic acid
5-(aminosulfonyl)-2-fluorobenzoic acid
Conditions | Yield |
---|---|
With ammonium hydroxide In tetrahydrofuran at 0℃; for 1.5h; | 78% |
With ammonium hydroxide In dichloromethane at 0 - 20℃; | 52% |
2-fluoro-5-chlorosulfonylbenzoic acid
2-fluoro-5-sulfinobenzoic acid
Conditions | Yield |
---|---|
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid With sodium hydroxide; sodium sulfite In water at 20℃; for 0.75h; Stage #2: With sulfuric acid; water pH=2; | 72% |
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid With sodium sulfite In water at 20℃; Stage #2: With sulfuric acid In water at 0℃; pH=2; | 72% |
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid With sodium sulfite In water at 20℃; for 2h; Stage #2: With sulfuric acid In water at 0℃; pH=2; |
chloroacetic acid
2-fluoro-5-chlorosulfonylbenzoic acid
2-fluoro-5-(methylsulfonyl)benzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide; sodium sulfite In water at 120℃; for 17h; | 61% |
2-fluoro-5-chlorosulfonylbenzoic acid
Conditions | Yield |
---|---|
With pyridine In tetrahydrofuran at 20℃; for 19h; | 34% |
With pyridine In tetrahydrofuran at 20℃; for 19h; | 33% |
1-methyl-piperazine
2-fluoro-5-chlorosulfonylbenzoic acid
Conditions | Yield |
---|---|
With triethylamine In acetone | 24.2% |
2-fluoro-5-chlorosulfonylbenzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 78 percent / 28percent aq. NH3 / tetrahydrofuran / 1.5 h / 0 °C 2: 72 percent / 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride / CH2Cl2 / 4 h / Ambient temperature View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 78 percent / 28percent aq. NH3 / tetrahydrofuran / 1.5 h / 0 °C 2: 72 percent / 1-ethyl-3-<3-(dimethylamino)propyl>carbodiimide hydrochloride / CH2Cl2 / 4 h / Ambient temperature 3: 45 percent / ethanol / 12 h / Heating View Scheme |
sodium carbonate
2-fluoro-5-chlorosulfonylbenzoic acid
sodium sulfite
methyl iodide
2-fluoro-5-(methylsulfonyl)benzoic acid
Conditions | Yield |
---|---|
In ethanol; water; acetone |
2-fluoro-5-chlorosulfonylbenzoic acid
1-t-Butoxycarbonylpiperazine
5-[4-(tert-butoxycarbonyl)piperazin-1-ylsulfonyl]-2-fluorobenzoic acid
Conditions | Yield |
---|---|
In 1N-sodium hydroxide; dichloromethane |
2-fluoro-5-chlorosulfonylbenzoic acid
5-(aminosulfonyl)-2-fluorobenzoic acid
Conditions | Yield |
---|---|
In tetrahydrofuran |
2-fluoro-5-chlorosulfonylbenzoic acid
3-Methylpiperidine
2-fluoro-5-chlorosulfonylbenzoic acid
cyclopropanemethylamine
C11H12FNO4S
Conditions | Yield |
---|---|
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid; cyclopropanemethylamine With potassium hydroxide In water; toluene at 40 - 80℃; for 0.5h; Stage #2: With hydrogenchloride In water at 0℃; for 0.25 - 0.5h; pH=1; Product distribution / selectivity; | |
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid; cyclopropanemethylamine In ethyl acetate at 20℃; for 0.166667h; Stage #2: With hydrogenchloride In water; ethyl acetate Product distribution / selectivity; |
trifluoroethylamine
2-fluoro-5-chlorosulfonylbenzoic acid
2-fluoro-5-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzoic acid
Conditions | Yield |
---|---|
Stage #1: trifluoroethylamine; 2-fluoro-5-chlorosulfonylbenzoic acid With potassium hydroxide In water; toluene at 40 - 80℃; for 0.5h; Stage #2: With hydrogenchloride In water at 0℃; for 0.25 - 0.5h; pH=1; |
ethylamine
2-fluoro-5-chlorosulfonylbenzoic acid
5-[(ethylamino)sulfonyl]-2-fluorobenzoic acid
Conditions | Yield |
---|---|
Stage #1: 2-fluoro-5-chlorosulfonylbenzoic acid With sodium hydroxide In tetrahydrofuran; water at 110℃; for 0.0183333h; microwave irradiation; Stage #2: ethylamine In tetrahydrofuran; water |
3,3,3-trifluoropropylamine
2-fluoro-5-chlorosulfonylbenzoic acid
C10H9F4NO4S
Conditions | Yield |
---|---|
Stage #1: 3,3,3-trifluoropropylamine; 2-fluoro-5-chlorosulfonylbenzoic acid With N-ethyl-N,N-diisopropylamine In dichloromethane for 0.0833333h; Stage #2: With hydrogenchloride In dichloromethane; water |
2-fluoro-5-chlorosulfonylbenzoic acid
5-(N-cyclopentylsulfamoyl)-N-(3,4-difluorophenyl)-2-fluorobenzamide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 3 h / 80 °C 3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 70 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: thionyl chloride / 16 h / 80 °C 1.2: 2 h / 110 °C 2.1: triethylamine / dichloromethane / 2 h / 0 - 20 °C View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
C11H13ClFNO3S
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 3 h / 80 °C View Scheme | |
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 8 h / 80 °C View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
5-(N-(sec-butyl)sulfamoyl)-N-(3,4-difluorophenyl)-2-fluorobenzamide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 3 h / 80 °C 3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 70 °C View Scheme | |
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 8 h / 80 °C 3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 70 °C View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
C13H15ClFNO3S
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 2 h / 80 °C View Scheme | |
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 80 °C View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
5-(N-cyclohexylsulfamoyl)-N-(3,4-difluorophenyl)-2-fluorobenzamide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 2 h / 80 °C 3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 70 °C View Scheme | |
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 80 °C 3: N-ethyl-N,N-diisopropylamine / 70 °C View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
C12H13ClFNO3S
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C 2: thionyl chloride / 3 h / 80 °C View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
C13H9ClFNO3S
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: thionyl chloride / Reflux 2: toluene / Reflux View Scheme |
2-fluoro-5-chlorosulfonylbenzoic acid
C18H19FN2O4S
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: thionyl chloride / Reflux 2: toluene / Reflux 3: triethylamine / dichloromethane / 20 °C View Scheme |
The 5-(Chlorosulfonyl)-2-fluorobenzoic acid is an organic compound with the formula C7H4ClFO4S. The systematic name of this chemical is 5-(chlorosulfonyl)-2-fluorobenzoic acid. With the CAS registry number 37098-75-2, it is also named as benzoic acid, 5-(chlorosulfonyl)-2-fluoro-.
Physical properties about 5-(Chlorosulfonyl)-2-fluorobenzoic acid are: (1)ACD/LogP: 2.29; (2)ACD/LogD (pH 5.5): -0.68; (3)ACD/LogD (pH 7.4): -0.86; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 68.82 Å2; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 46.78 cm3; (14)Molar Volume: 142.8 cm3; (15)Polarizability: 18.54×10-24cm3; (16)Surface Tension: 55.5 dyne/cm; (17)Density: 1.67 g/cm3; (18)Flash Point: 198.1 °C; (19)Enthalpy of Vaporization: 69.1 kJ/mol; (20)Boiling Point: 404 °C at 760 mmHg; (21)Vapour Pressure: 2.99E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1F)S(Cl)(=O)=O
(2)InChI: InChI=1/C7H4ClFO4S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
(3)InChIKey: CISMZCVQNVNWJW-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
(5)Std. InChIKey: CISMZCVQNVNWJW-UHFFFAOYSA-N
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