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3-(Chlorosulfonyl)benzoic acid

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Name

3-(Chlorosulfonyl)benzoic acid

EINECS 223-692-8
CAS No. 4025-64-3 Density 1.591 g/cm3
PSA 79.82000 LogP 2.39310
Solubility N/A 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 Molecular Structure of 4025-64-3 (3-(Chlorosulfonyl)benzoic acid) Hazard Symbols CorrosiveC
Synonyms

3-Carboxyphenylsulfonylchloride;Benzoic acid, 3-(chlorosulfonyl)-;m-Chlorosulfonylbenzoic acid;

Article Data 43

3-(Chlorosulfonyl)benzoic acid Synthetic route

65-85-0

benzoic acid

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With phosphorus pentachloride
25116-40-9

3-carboxybenzenediazonium chloride

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
With sulfur dioxide; copper(l) chloride; magnesium chloride
98-88-4

benzoyl chloride

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
With sulfur trioxide at 130℃;
7790-94-5

chlorosulfonic acid

98-88-4

benzoyl chloride

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
at 130 - 140℃;
at 130 - 140℃;
7446-11-9

sulfur trioxide

98-88-4

benzoyl chloride

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
at 110 - 130℃;
at 110 - 130℃;
98-88-4

benzoyl chloride

chloro watersulfuric acid

chloro watersulfuric acid

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
at 130℃;
m-sulfo-benzoic acid-dichloride

m-sulfo-benzoic acid-dichloride

4025-64-3

3-Carboxybenzenesulfonyl chloride

Conditions
ConditionsYield
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
ConditionsYield
With phosphorus pentachloride; trichlorophosphate Behandeln mit Wasser;

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

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