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Cas Database

Name	5-(Chlorosulfonyl)-2-fluorobenzoic acid	EINECS	N/A
CAS No.	37098-75-2	Density	1.67 g/cm³
PSA	79.82000	LogP	2.53220
Solubility	N/A	Melting Point	111-113℃
Formula	C₇H₄ClFO₄S	Boiling Point	404 °C at 760 mmHg
Molecular Weight	238.624	Flash Point	198.1 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	5-(Chlorosulphonyl)-2-fluorobenzoic acid;2-Fluoro-5-(chlorosulfonyl)benzoic acid;Benzoic acid, 5-(chlorosulfonyl)-2-fluoro-;3-Carboxy-4-fluorobenzenesulphonyl chloride	Article Data	13

5-(Chlorosulfonyl)-2-fluorobenzoic acid Synthetic route

: 445-29-4
o-fluoro-benzoic acid

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

Conditions

Conditions	Yield
With chlorosulfonic acid In water	78.1%
With chlorosulfonic acid	77%
With chlorosulfonic acid at 0 - 75℃;	76%

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 949485-81-8
5-(chlorosulfonyl)-2-fluorobenzoyl chloride

Conditions

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;

: 33966-50-6
SEC-BUTYLAMINE

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 1039841-08-1
5-sec-butylsulfamoyl-2-fluoro-benzoic acid

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;	96%
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;	96%

: 108-91-8
cyclohexylamine

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 1041559-56-1
5-(N-cyclohexylsulfamoyl)-2-fluorobenzoic acid

Conditions

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%

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 3863-11-4
3,4-difluoroaniline

: 1616809-39-2
3-((3,4-difluorophenyl)carbamoyl)-4-fluorobenzene-1-sulfonyl chloride

Conditions

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

: 1003-03-8
Cyclopentamine

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 716361-43-2
5-(N-cyclopentylsulfamoyl)-2-fluorobenzoic acid

Conditions

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

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 112887-25-9
5-(aminosulfonyl)-2-fluorobenzoic acid

Conditions

Conditions	Yield
With ammonium hydroxide In tetrahydrofuran at 0℃; for 1.5h;	78%
With ammonium hydroxide In dichloromethane at 0 - 20℃;	52%

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 1229627-84-2
2-fluoro-5-sulfinobenzoic acid

Conditions

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;

: 79-11-8
chloroacetic acid

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 247569-56-8
2-fluoro-5-(methylsulfonyl)benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide; sodium sulfite In water at 120℃; for 17h;	61%

: 37098-75-2
2-fluoro-5-chlorosulfonylbenzoic acid

: 4-ethyl-N-(2-methylpropyl)aniline

: 5-(N-(4-ethylphenyl)-N-isobutylsulfamoyl)-2-fluorobenzoic acid

Conditions

Conditions	Yield
With pyridine In tetrahydrofuran at 20℃; for 19h;	34%
With pyridine In tetrahydrofuran at 20℃; for 19h;	33%

5-(Chlorosulfonyl)-2-fluorobenzoic acid Specification

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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