CAS No.24065-33-6,5-Chlorothiophene-2-carboxylic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	24065-33-6
Name:	5-Chlorothiophene-2-carboxylic acid
Article Data:	32

Formula:	C₅H₃ClO₂S
Molecular Weight:	162.597
Synonyms:	2-Chlorothiophene-5-Formic Acid;5-18-06-00177 (Beilstein Handbook Reference);2-Thiophenecarboxylic acid, 5-chloro-;5-Chloro-2-thiophenecarboxylic acid;5-chlorothiophene-2-carboxylate;
EINECS:	-0
Density:	1.572 g/cm³
Melting Point:	154-158 °C(lit.)
Boiling Point:	287 °C at 760 mmHg
Flash Point:	127.4 °C
Appearance:	White to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	65.54000
LogP:	2.09970

Synthetic route

: 7283-96-7
5-Chloro-2-thiophenecarboxaldehyde

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
Stage #1: 5-Chloro-2-thiophenecarboxaldehyde With sodium hydroxide at -5 - 0℃; for 2h; Large scale; Stage #2: With chlorine at 15 - 30℃; for 8h; Large scale;	98.8%
With tert.-butylhydroperoxide In dichloromethane at 35 - 40℃; for 4h; Reagent/catalyst; Temperature;	96%
With 1,4-dithio-D,L-threitol; recombinant aldehyde dehydrogenase from bovine lens; water‐forming NADH oxidase from Streptococcus mutans; NAD In aq. phosphate buffer at 40℃; for 4h; pH=8.5; Reagent/catalyst; Green chemistry; Enzymatic reaction; chemoselective reaction;

: 2873-18-9
5-bromo-2-chlorothiophene

: 124-38-9
carbon dioxide

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
Stage #1: 5-bromo-2-chlorothiophene With iodine; magnesium In tetrahydrofuran at 22 - 28℃; Inert atmosphere; Stage #2: carbon dioxide With hydrogenchloride In water at -15℃; for 1.5h;	96.7%
Multistep reaction;

: 5-chloro-2-trichloroacetylthiophene

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide In toluene at 20℃; for 2h; Reagent/catalyst; Solvent;	95%

: 6310-09-4
2-acetyl-5-chlorothiophene

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With sodium chlorite; potassium dihydrogenphosphate In water; acetone at 0 - 30℃; for 22h;	84.9%
With bromine; sodium hydroxide In 1,4-dioxane; water at 0 - 20℃;	76.1%
With sodium hydroxide; potassium permanganate; water

: 527-72-0
2-thiophenylcarboxylic acid

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With trichloroisocyanuric acid; sulfuric acid at -5 - 5℃; for 4h; Reagent/catalyst; Temperature;	82.2%
With chlorine; acetic acid

: 96-43-5
2-thienyl chloride

: 124-38-9
carbon dioxide

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
Stage #1: 2-thienyl chloride With lithium diisopropyl amide In tetrahydrofuran at 20℃; for 0.000833333h; Flow reactor; Stage #2: carbon dioxide In tetrahydrofuran at 20℃; for 0.000138889h; Flow reactor; Stage #3: With water; acetic acid In tetrahydrofuran at 20℃; under 7500.75 Torr; Flow reactor;	77%
With ethylaluminum dichloride In hexane; chlorobenzene at 100℃; under 22502.3 Torr; for 3h; Autoclave; Inert atmosphere; regioselective reaction;	41%
Stage #1: 2-thienyl chloride With n-butyllithium In tetrahydrofuran; hexane at 0℃; Stage #2: carbon dioxide In tetrahydrofuran; hexane Stage #3: With hydrogenchloride In tetrahydrofuran; hexane; water at 0℃;	> 70 %Chromat.

: 96-43-5
2-thienyl chloride

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With palladium diacetate; sodium persulfate In acetic acid for 7h; Heating;	19.6%
With n-butyllithium; diethyl ether anschliessend Behandeln mit festem Kohlendioxid;

: 141-97-9
ethyl acetoacetate

: (5-chlorothiophen-2-yl)boronic acid

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With copper(l) iodide; potassium carbonate In dimethyl sulfoxide at 100℃; for 24h; Inert atmosphere;	3%

: 96-43-5
2-thienyl chloride

: 60-29-7
diethyl ether

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With sodium amalgam Behandeln der Reaktionsloesung mit festem Kohlendioxid;
With sodium Behandeln der Reaktionsloesung mit festem Kohlendioxid;

: 3172-52-9
2,5-diclorothiophene

: 24065-33-6
5-Chlorothiophene-2-carboxylic acid

Conditions

Conditions	Yield
With n-butyllithium; diethyl ether anschliessend Behandeln mit festem Kohlendioxid;

Raw Materials

96-43-5

2873-18-9

3172-52-9

64-19-7

527-72-0

Downstream Products

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Analytical Methods

The compounds of formula according to the invention having a free carboxylic radical or a free amino radical may be converted in usual manner into their pharmaceutically acceptable salts. E.g. the compound of formula is dissolved in its free form in a solvent, e.g. an alcohol or WATER, an adequate amount of hydrochlorid acid or Sodium hydroxide is added to the solution, the mixture is agitated at room temperature for an adequate period, then the solvent is distilled off, the residue is recrystallized and the salt of the compound of formula is obtained. Suitable examples for such pharmaceutically acceptable salts additionally to the salt of hydrochloric acid are the salts of SULFURIC ACID, nitric acid, phosphoric acid, sulfonic acid, benzoic acid, SUCCINIC ACID, Tartaric acid and citric acid. Examples for pharmaceutically acceptable addition salts of bases additionally to the sodium salt are the POTASSIUM salt, the calcium salt and the MAGNESIUM salt.

Specification

5-Chloro-2-thiophenecarboxylic acid, with the CAS Registry Number 24065-33-6, has the Molecular Formula of C₅H₃ClO₂S and Molecular weight of 162.594. It is also called 2-Thiophenecarboxylic acid, 5-chloro-; 5-CHLORO-THIOPHENE-2-CARBOXILIC ACID.

Physical properties about 5-Chloro-2-thiophenecarboxylic acid are: (1)ACD/LogP: 2.87; (2)ACD/LogD (pH 5.5): 0.73; (3)ACD/LogD (pH 7.4): -0.23; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 6.29; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.623; (12)Molar Refractivity: 36.462 cm³; (13)Molar Volume: 103.393 cm³; (14)Polarizability: 14.455 10-24cm³; (15)Surface Tension: 60.5610008239746 dyne/cm; (16)Density: 1.573 g/cm³; (17)Flash Point: 127.364 °C; (18)Enthalpy of Vaporization: 55.568 kJ/mol; (19)Boiling Point: 286.984 °C at 760 mmHg; (20)Vapour Pressure: 0.00100000004749745 mmHg at 25°C

When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing;
3. Wear suitable gloves and eye/face protection;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8);
(2)InChIKey=QZLSBOVWPHXCLT-UHFFFAOYSA-N;
(3)Smilesc1(sc(Cl)cc1)C(=O)O

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03275,