CAS No.98-66-8,4-Chlorobenzenesulfonic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	98-66-8
Name:	4-Chlorobenzenesulfonic acid
Article Data:	67

Formula:	C₆H₅ClO₃S
Molecular Weight:	192.623
Synonyms:	Benzenesulfonicacid, p-chloro- (6CI,7CI,8CI);Benzene-1-chloro-4-sulfonic acid;NSC 9914;p-Chlorobenzenesulfonic acid;p-Chlorophenylsulfonic acid;4-Chloro-benzenesulfonic acid;
EINECS:	202-690-0
Density:	1.551 g/cm³
Melting Point:	102 °C
Boiling Point:	258.6 °C at 760 mmHg
Flash Point:	108oC
Solubility:	Soluble in water and ethanol
Appearance:	grayish crystals
Hazard Symbols:	C
Risk Codes:	22-34
Safety:	24/25-26-27-28-36/37/39-45
Transport Information:	UN 2583 8/PG 2
PSA:	62.75000
LogP:	2.66750

Synthetic route

: 98-64-6
4-Chlorobenzenesulfonamide

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With dinitrogen tetraoxide In acetonitrile at -20℃; for 0.5h;	100%

: 106-54-7
p-Chlorothiophenol

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1.08333h; Micellar solution;	94%
With dihydrogen peroxide; methyltrioxorhenium(VII) In acetonitrile at 20℃;	85%

: 1142-19-4
4,4'-dichlorodiphenyl disulfide

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; trichlorophosphate In water at 80℃; for 1h; Micellar solution;	92%

: 108-90-7
chlorobenzene

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With sodium hydrogensulfite; pyridinium chlorochromate In neat (no solvent) at 100℃; under 1500.15 Torr; for 0.05h; Reagent/catalyst; Microwave irradiation;	89%
With sulfuric acid; silica gel at 80℃; for 0.5h;	85%
With 1,3-disulfonic acid imidazolonium chloride In water at 50℃; for 0.0833333h; Green chemistry; regioselective reaction;	82%

: 637-87-6
1-Chloro-4-iodobenzene

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; Aminoiminomethanesulfinic acid In dimethyl sulfoxide at 100℃; for 14h; Green chemistry;	74%

: 2154-66-7
4-sulfobenzenediazonium

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With hydrogenchloride; copper(l) chloride at 50 - 60℃;

: 98-60-2
4-chlorobenzenesulfonyl chloride

: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With sulfuric acid at 25℃; Rate constant; Thermodynamic data; var. conc. of sulfuric acid; other reagent - H2O in dioxane;
With sodium acetate; acetic acid at 25℃; Rate constant; k = 4.33E-5/sec;
With water

: 108-90-7
chlorobenzene

A: 27886-58-4
chlorobenzene-2-sulfonic acid

B: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
With 1,1-dichloroethane; sulfur trioxide at -12℃;
With sulfuric acid; trifluoroacetic anhydride at 10℃; for 0.166667h;	A 5.4 % Chromat. B 94.6 % Chromat.

: 67-56-1
methanol

: 20443-71-4
ethyl chlorobenzene-p-sulphonate

A: 540-67-0
ethyl methyl ether

B: 98-66-8
4-chloro-benzenesulfonic acid

...Expand

: 67-56-1
methanol

: 39503-68-9
Benzoin-p-chlorphenylsulfonester

A: 3524-62-7
benzoin monomethyl ether

B: 98-66-8
4-chloro-benzenesulfonic acid

Conditions

Conditions	Yield
at 30 - 50℃; Kinetics; Rate constant; Thermodynamic data; ΔH(excit.), ΔS(excit.);

...Expand

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 4-Chlorobenzenesulfonic acid, with its CAS registry number 98-66-8, is a kind of acicular crystal. This is soluble in water and ethanol and it is usually applied as the intermediate of pharmaceutics and dyes, with its product categories including Organic acids; Organic Building Blocks; Sulfonic/Sulfinic Acids; Sulfur Compounds.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.17; (4)ACD/LogD (pH 7.4): -2.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.75; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 41.92 cm³; (15)Molar Volume: 124.1 cm³; (16)Polarizability: 16.62×10^-24 cm³; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.551 g/cm³; (19)Boiling Point: 258.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00696 mmHg at 25°C; (21)Exact Mass: 191.964792; (22)MonoIsotopic Mass: 191.964792; (23)Topological Polar Surface Area: 62.8; (24)Heavy Atom Count: 11; (25)Complexity: 211; (26)Covalently-Bonded Unit Count: 1.

Production method of this chemical: 4-chloro-benzenesulfonamide could react to produce 4-Chlorobenzenesulfonic acid. This reaction happens in the presence of the reagent of N₂O₄ and thesolvent of acetonitrile. And it requires the reaction time of 0.5 hour(s) and the reaction temp. of -20 ℃.

Use of this chemical: 4-Chlorobenzenesulfonic acid could react with maleimide to produce 3-(4-chloro-benzenesulfonyl)-pyrrolidine-2,5-dione. This reaction could happen in the presence of the solvent of methanol, and it needs the reaction time of 30 min in the condition of heating.

When you are dealing with this chemical, you should be cautious. For a kind of corrosive chemical, it may destroy living tissue on contact and may then causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Then avoid contacting with skin and eyes, and you should take off immediately all contaminated clothing, and wash immediately with plenty of ... (to be specified by the manufacturer) after contacting with skin.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CC(=CC=C1S(=O)(=O)O)Cl
(2)InChI: InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
(3)InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 500mg/kg (500mg/kg)		Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 501, 1977.