CAS No.4025-64-3,3-(Chlorosulfonyl)benzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4025-64-3
Name:	3-(Chlorosulfonyl)benzoic acid
Article Data:	43

Formula:	C₇H₅ClO₄S
Molecular Weight:	220.633
Synonyms:	3-Carboxyphenylsulfonylchloride;Benzoic acid, 3-(chlorosulfonyl)-;m-Chlorosulfonylbenzoic acid;
EINECS:	223-692-8
Density:	1.591 g/cm³
Melting Point:	128-130 °C(lit.)
Boiling Point:	402.5 °C at 760 mmHg
Flash Point:	197.2 °C
Appearance:	white to light beige crystalline powder
Hazard Symbols:	C
Risk Codes:	34-29-22
Safety:	26-27-36/37/39-45
Transport Information:	UN 3261 8/PG 2
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;

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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