3-(Chlorosulfonyl)benzoic acid supplier

Name
3-(Chlorosulfonyl)benzoic acid
EINECS 223-692-8
CAS No. 4025-64-3
Article Data43
CAS DataBase
Density 1.591 g/cm³
Solubility
Melting Point 128-130 °C(lit.)
Formula C₇H₅ClO₄S
Boiling Point 402.5 °C at 760 mmHg
Molecular Weight 220.633
Flash Point 197.2 °C
Transport Information UN 3261 8/PG 2
Appearance white to light beige crystalline powder
Safety 26-27-36/37/39-45
Risk Codes 34-29-22
Molecular Structure
Hazard Symbols C
Synonyms 3-Carboxyphenylsulfonylchloride;Benzoic acid, 3-(chlorosulfonyl)-;m-Chlorosulfonylbenzoic acid;
PSA 79.82000
LogP 2.39310

Synthetic route

: 65-85-0
benzoic acid

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
With chlorosulfonic acid Reflux;	97%
With chlorosulfonic acid at 100℃; for 0.75h; Temperature; Concentration;	88.7%
With chlorosulfonic acid at 140℃; for 6h;	88%

: 7790-94-5
chlorosulfonic acid

: 65-85-0
benzoic acid

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
at 65℃; for 4h;	87%
at 150℃; for 2h; Inert atmosphere;	83%

: 121-53-9
3-sulfosalicylic acid

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
With phosphorus pentachloride

: 25116-40-9
3-carboxybenzenediazonium chloride

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
With sulfur dioxide; copper(l) chloride; magnesium chloride

: 98-88-4
benzoyl chloride

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
With sulfur trioxide at 130℃;

: 7790-94-5
chlorosulfonic acid

: 98-88-4
benzoyl chloride

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
at 130 - 140℃;
at 130 - 140℃;

: 7446-11-9
sulfur trioxide

: 98-88-4
benzoyl chloride

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
at 110 - 130℃;
at 110 - 130℃;

: 98-88-4
benzoyl chloride

chloro watersulfuric acid: chloro watersulfuric acid

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
at 130℃;

m-sulfo-benzoic acid-dichloride: m-sulfo-benzoic acid-dichloride

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
With water

sodium-salt of/the/ 3-sulfo-benzoic acid: sodium-salt of/the/ 3-sulfo-benzoic acid

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

Conditions

Conditions	Yield
With phosphorus pentachloride; trichlorophosphate Behandeln mit Wasser;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 454-95-5
3-carboxybenzenesulfonyl fluoride

Conditions

Conditions	Yield
With potassium hydrogen bifluoride In 1,4-dioxane; water at 20℃; for 0.5h; Inert atmosphere;	100%
With potassium hydrogen difluoride In water; acetonitrile at 20℃;	97%
With potassium hydrogenfluoride In 1,4-dioxane at 20℃; for 1h; Inert atmosphere;	90%
With water; sodium fluoride

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 100-46-9
benzylamine

: 7326-77-4
3-[(4-phenylmethyl)aminosulfonyl]benzoic acid

Conditions

Conditions	Yield
In dichloromethane	100%
In dichloromethane at 0℃; for 0.5h;	95%
In acetone Reflux;
In acetone Reflux;

: 67-56-1
methanol

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 63555-50-0
methyl 3-chlorosulfonylbenzoate

Conditions

Conditions	Yield
Stage #1: 3-Carboxybenzenesulfonyl chloride With thionyl chloride at 20℃; for 16h; Inert atmosphere; Stage #2: methanol at 20℃; for 2h; Inert atmosphere;	100%
Stage #1: 3-Carboxybenzenesulfonyl chloride With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 1.5h; Inert atmosphere; Stage #2: methanol In dichloromethane; N,N-dimethyl-formamide for 0.25h; Inert atmosphere;	58%
Stage #1: 3-Carboxybenzenesulfonyl chloride With thionyl chloride for 2h; Heating; Stage #2: methanol for 0.25h;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 1576-45-0
3-[(phenylamino)sulfonyl]benzenecarboxylic acid

Conditions

Conditions	Yield
With aniline In dichloromethane	100%

: 1075749-58-4
C15H14FNO4

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 1075749-63-1
C22H18FNO8S

Conditions

Conditions	Yield
With pyridine	100%

: 6911-87-1
4-bromo-N-methylaniline

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 1373116-31-4
3-(N-(4-bromophenyl)-N-methylsulfamoyl)benzoic acid

Conditions

Conditions	Yield
With pyridine In ethyl acetate at 0 - 20℃;	97%
In dichloromethane at 0 - 20℃; for 12h;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 142-84-7
di-n-propylamine

: 53212-78-5
3-(N,N-di-n-propylsulfamoyl)benzoic acid

Conditions

Conditions	Yield
In dichloromethane at 0 - 20℃;	97%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 636-76-0
3-sulfamoylbenzoic acid

Conditions

Conditions	Yield
Stage #1: 3-Carboxybenzenesulfonyl chloride With ammonia In water at 0 - 20℃; for 15h; Stage #2: With hydrogenchloride In water	96%
With ammonium hydroxide at 0 - 20℃; for 2h;	95%
With ammonium hydroxide In water at 0 - 20℃;	95%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 15980-11-7
3-carbonxybenzenesulfonyl azide

Conditions

Conditions	Yield
With sodium azide In water; acetonitrile at 20℃; for 2h;	96%
With sodium azide In water; acetone for 2h;	80%
With sodium azide In water; acetone for 2h; Inert atmosphere;	80%
With sodium azide In water; acetonitrile for 0.416667h;	76%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 106-40-1
4-bromo-aniline

: 300667-30-5
3-(N-(4-bromophenyl)sulfamoyl)benzoic acid

Conditions

Conditions	Yield
With pyridine In ethyl acetate at 0 - 20℃;	96%
With triethylamine In dichloromethane for 120h;
In acetone Reflux;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 63914-81-8
chlorosulphonyl-benzoic acid

: 121-53-9
3-sulfosalicylic acid

Conditions

Conditions	Yield
In 5,5-dimethyl-1,3-cyclohexadiene; water	95.6%
In water; toluene	95.4%
In 5,5-dimethyl-1,3-cyclohexadiene; water	95.6%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 74-89-5
methylamine

: 35623-11-1
3-(N-methylsulfamoyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran; dichloromethane at 0℃; for 0.5h;	95%
In tetrahydrofuran at 0 - 20℃; for 1.25 - 1.33333h;	86%
In water; ethyl acetate at 0℃; for 0.5h;	54%

: 22381-54-0
2-(p-tolylsulfonyl)ethanol

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 651728-72-2
3-chlorosulfonylbenzoic acid 2-(toluene-4-sulfonyl)ethyl ester

Conditions

Conditions	Yield
Stage #1: 3-Carboxybenzenesulfonyl chloride With thionyl chloride for 3h; Heating / reflux; Stage #2: 2-(p-tolylsulfonyl)ethanol In acetonitrile for 20h; Heating / reflux;	95%
Stage #1: 3-Carboxybenzenesulfonyl chloride With thionyl chloride for 1h; Heating / reflux; Stage #2: 2-(p-tolylsulfonyl)ethanol With triethylamine In dichloromethane at 20℃; for 1h;	63%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 107-11-9
1-amino-2-propene

: 500292-31-9
3-(N-allylsulfamoyl)benzoic acid

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water at 20℃; for 17h;	95%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 111628-39-8
2-(1-piperazinyl)-1,3-benzoxazole

: 3-(4-benzoxazol-2-yl-piperazin-1-sulfonyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran; dichloromethane at 0 - 20℃;	95%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 63914-81-8
chlorosulphonyl-benzoic acid

: 3-sulfobenzoic acid sodium salt

Conditions

Conditions	Yield
With sodium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene; water	94.3%
With sodium hydroxide In water; chlorobenzene	93.3%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 109-89-7
diethylamine

: 1576-46-1
<(Diethylamino)sulfonyl>benzoic Acid

Conditions

Conditions	Yield
In dichloromethane at 0 - 20℃;	94%
In water
With hydrogenchloride In dichloromethane

: 932-96-7
N-methyl(p-chloroaniline)

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 361473-14-5
3-(N-(4-chlorophenyl)-N-methylsulfamoyl)benzoic acid

Conditions

Conditions	Yield
With pyridine In ethyl acetate at 0 - 20℃;	94%
With triethylamine In methanol at 0 - 20℃; for 5.5h;
In dichloromethane at 0 - 20℃; for 12h;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 106-47-8
4-chloro-aniline

: 147410-78-4
3-(N-(4-chlorophenyl)sulfamoyl)benzoic acid

Conditions

Conditions	Yield
With pyridine In ethyl acetate at 0 - 20℃;	94%
With pyridine at 0 - 20℃;	94%
In acetone for 8h; Reflux;
In acetone Reflux;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 4052-92-0
3-chlorosulfonylbenzoyl dichloride

Conditions

Conditions	Yield
With oxalyl dichloride; diethyl ether In N,N-dimethyl-formamide at 40℃; for 7h; Temperature;	93.8%
With thionyl chloride In dichloromethane at 0 - 20℃;
With thionyl chloride In 1,2-dichloro-ethane for 1h; Reflux;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 108-91-8
cyclohexylamine

: 313346-39-3
3-(N-cyclohexylsulfamoyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 5 - 20℃;	93%
In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran at 0℃; for 0.5h;
With triethylamine In dichloromethane at 5 - 20℃;
With triethylamine In dichloromethane at 5 - 20℃;	1.2 g
In tetrahydrofuran at 20℃;

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 137898-68-1
1-methyl-2-(1-piperazinyl)-1H-benzimidazole

: 1454676-40-4
3-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonylbenzoic acid

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 23h;	93%
With triethylamine In tetrahydrofuran; dichloromethane at 0 - 20℃;	93%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 55745-83-0
2-piperazinobenzothiazole

: 3-(4-benzothiazol-2-yl-piperazin-1-sulfonyl)benzoic acid

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran; dichloromethane at 0 - 20℃;	93%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 4869-59-4
3-mercapto benzoic acid

Conditions

Conditions	Yield
Stage #1: 3-Carboxybenzenesulfonyl chloride With phosphorus; iodine In acetic acid at 100 - 110℃; for 0.5h; Stage #2: With water for 1.66667h; Heating / reflux;	92%
With phosphorus; water; iodine In acetic acid	91.7%
With triphenylphosphine In toluene for 0.166667h; Inert atmosphere; chemoselective reaction;	73%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 124-40-3
dimethyl amine

: 7326-73-0
3-<(Dimethylamino)sulfonyl>benzoic Acid

Conditions

Conditions	Yield
With ammonia In water; ethyl acetate at 0℃; for 0.5h;	91%
Stage #1: 3-Carboxybenzenesulfonyl chloride; dimethyl amine In tetrahydrofuran; dichloromethane for 0.5h; Stage #2: With hydrogenchloride In tetrahydrofuran; dichloromethane; water	65%
Stage #1: 3-Carboxybenzenesulfonyl chloride; dimethyl amine In tetrahydrofuran; dichloromethane for 0.5h; Stage #2: With hydrogenchloride In tetrahydrofuran; dichloromethane; water	65%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 7149-80-6
5-chloro-4-methyl-2-nitroaniline

: sodium 3-(N-(5-chloro-4-methyl-2-nitrophenyl)sulfamoyl)benzoate

Conditions

Conditions	Yield
With pyridine at 20℃; for 19h; Inert atmosphere;	91%

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 40371-63-9
5-bromo-4-methyl-2-nitroaniline

: C14H11BrN2O6S

Conditions

Conditions	Yield
With pyridine for 19h; Inert atmosphere; Cooling with ice;	91%

: 110-89-4
piperidine

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 7311-93-5
3-(piperidin-1-ylsulfonyl)benzoic acid

Conditions

Conditions	Yield
In dichloromethane at 0℃; for 0.5h;	90%
In dichloromethane at 0℃; for 2h;	90%
In dichloromethane at 0℃; for 0.5h;	90%
In dichloromethane at 0 - 20℃;	85%
In dichloromethane at 20℃;

: 111-49-9
hexamethylene imine

: 4025-64-3
3-Carboxybenzenesulfonyl chloride

: 326182-57-4
3-(azepan-1-ylsulfonyl)benzoic acid

Conditions

Conditions	Yield
In dichloromethane at 0 - 20℃;	90%
With pyridine In ethyl acetate at 0 - 20℃;	55%
With pyridine In dichloromethane at 0 - 20℃; for 5h;

3-(Chlorosulfonyl)benzoic acid Specification

The CAS register number of 3-(Chlorosulfonyl)benzoic acid is 4025-64-3. It also can be called as Benzoic acid, m-(chlorosulfonyl)- and the systematic name about this chemical is 3-(chlorosulfonyl)benzoic acid. The molecular formula about this chemical is C₇H₅ClO₄S and the molecular weight is 220.63. It belongs to the following product categories which include Fluorobenzene; Benzene derivates; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds and so on.

Physical properties about 3-(Chlorosulfonyl)benzoic acid are: (1)ACD/LogP: 2.06; (2)ACD/LogD (pH 5.5): -0.35; (3)ACD/LogD (pH 7.4): -1.06; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.22; (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: 68.82Å²; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 46.67 cm³; (14)Molar Volume: 138.6 cm³; (15)Polarizability: 18.5x10^-24cm³; (16)Surface Tension: 58 dyne/cm; (17)Flash Point: 197.2 °C; (18)Enthalpy of Vaporization: 68.92 kJ/mol; (19)Boiling Point: 402.5 °C at 760 mmHg; (20)Vapour Pressure: 3.36E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by benzoic acid. This reaction will need reagent chlorosulfonic acid. The reaction temperature is 125 °C.

Uses of 3-(Chlorosulfonyl)benzoic acid: it can be used to produce 3-mercapto-benzoic acid. This reaction will need reagent zinc-powder, aqueous sulfuric acid and benzene.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It can cause burns. Contact with water it will liberate toxic gas. If you want to use this chemical, please take off immediately all contaminated clothing. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(Cl)(=O)c1cc(C(=O)O)ccc1
(2)InChI: InChI=1/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
(3)InChIKey: LMRKXSDOAFUINK-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
(5)Std. InChIKey: LMRKXSDOAFUINK-UHFFFAOYSA-N

Product Name

3-(Chlorosulfonyl)benzoic acid

Synthetic route

3-(Chlorosulfonyl)benzoic acid Specification

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