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3-Thiophenezoic acid
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Name

3-Thiophenezoic acid

 EINECS 201-802-5
CAS No. 88-13-1 Density 1.401 g/cm3
PSA 65.54000 LogP 1.44630
Solubility 4.3 g/L (25 °C) in water Melting Point 136-141 °C(lit.)
Formula C5H4O2S Boiling Point 271.112 °C at 760 mmHg
Molecular Weight 128.152 Flash Point 117.765 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 22-24/25-37/39-26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 88-13-1 (3-Thiophenezoic acid) Hazard Symbols IrritantXi
Synonyms

3-Carboxythiophene;3-Thenoic acid;3-Thienylcarboxylic acid;NSC 66314;b-Thiophenic acid;b-Thiophenecarboxylic acid;

Article Data 69

3-Thiophenezoic acid Synthetic route

872-31-1

3-Bromothiophene

124-38-9

carbon dioxide

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
Stage #1: carbon dioxide With o-phenylenebis(diphenylphosphine); copper(II) acetate monohydrate In 1,4-dioxane at 65℃; for 0.333333h; Schlenk technique;
Stage #2: 3-Bromothiophene With palladium diacetate; triethylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane; toluene at 100℃; for 7h; Schlenk technique; Sealed tube;		94%
Stage #1: carbon dioxide With o-phenylenebis(diphenylphosphine); copper(II) acetate monohydrate In 1,4-dioxane at 60℃; for 0.416667h; Schlenk technique;
Stage #2: 3-Bromothiophene With palladium diacetate; triethylamine; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane; toluene at 100℃; for 7h; Schlenk technique;		94%
With manganese; 2.9-dimethyl-1,10-phenanthroline; lithium acetate; cobalt(II) bromide In N,N-dimethyl acetamide at 20℃; under 760.051 Torr; for 12h; Inert atmosphere; Schlenk technique;65%
10486-61-0

3-thienyl iodide

64-18-6

formic acid

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With palladium diacetate; triethylamine; dicyclohexyl-carbodiimide; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In N,N-dimethyl-formamide at 80℃; for 10h; Inert atmosphere; Sealed tube;90%
With palladium diacetate; triethylamine; dicyclohexyl-carbodiimide; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In N,N-dimethyl-formamide at 100℃; for 20h; Inert atmosphere; Sealed tube;46%
905966-46-3

2-(thiophen-3-yl)-5,5-dimethyl-1,3,2-dioxaborinane

124-38-9

carbon dioxide

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
Stage #1: 5,5-dimethyl-2-(thiophen-3-yl)-1,3,2-dioxaborinane; carbon dioxide With [Ni(N,N'-bis[2,6-bis(diphenylmethyl)-4-methylphenyl]imidazole-2-ylidene)(allyl)Cl]; potassium tert-butylate In toluene at 100℃; under 760.051 Torr; for 15h; Schlenk technique; Inert atmosphere;
Stage #2: With hydrogenchloride In water; ethyl acetate; toluene at 20℃;		88%
Stage #1: 5,5-dimethyl-2-(thiophen-3-yl)-1,3,2-dioxaborinane; carbon dioxide With potassium tert-butylate; silver(I) acetate; triphenylphosphine In 1,4-dioxane at 100℃; under 15201 Torr; for 8h; Inert atmosphere; Autoclave;
Stage #2: With hydrogenchloride In tetrahydrofuran; water Inert atmosphere;		83%
With 1,3-bis-(diphenylphosphino)propane; cesium fluoride; [Rh(OH)(cod)]2 In 1,4-dioxane at 60℃;64%
71637-34-8

3-hydroxymethyl-thiophene

A

498-62-4

3-thiophene carboxaldehyde

B

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With sodium hypochlorite; C8H18NPol; sodium hydrogencarbonate In water; toluene at 15 - 20℃; for 4.5h; Product distribution / selectivity;A 87.5%
B 0.1%
With Iron(III) nitrate nonahydrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium chloride; oxygen In 1,2-dichloro-ethane at 25℃; for 48h; Schlenk technique;A 18 %Spectr.
B 65%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate In water; toluene at 15 - 20℃; for 4.5h; Product distribution / selectivity;A 52.3%
B 2.3%
67237-53-0

3-ethynylthiophene

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With oxone; sodium hydrogencarbonate In water; acetonitrile at 20℃; for 8h;86%
With carbon tetrabromide; water; oxygen In ethyl acetate for 20h; Irradiation;16%
10486-61-0

3-thienyl iodide

124-38-9

carbon dioxide

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With 3,4-benzo-1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene; cesium fluoride In N,N-dimethyl-formamide at 0 - 20℃; under 760.051 Torr; for 2h;85%
10486-61-0

3-thienyl iodide

201230-82-2

carbon monoxide

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 12h;84%
71637-34-8

3-hydroxymethyl-thiophene

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With hydrogen bromide; oxygen In acetonitrile for 10h; Irradiation;83%
With carbon tetrabromide; oxygen; triphenylphosphine In acetonitrile for 10h; fluorescent irradiation;80%
With dichloro(1,5-cyclooctadiene)ruthenium(II); C30H30N3P2(1+)*Cl(1-); potassium hydroxide In toluene at 120℃; for 24h; Inert atmosphere; Schlenk technique;76%
498-62-4

3-thiophene carboxaldehyde

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With water; chromium(VI) oxide In diethyl ether80%
With chromic acid In diethyl ether at 0℃; for 3h;80%
With sodium hydroxide; silver(l) oxide
872-31-1

3-Bromothiophene

67-56-1

methanol

201230-82-2

carbon monoxide

A

22913-26-4

methyl thiophene-3-carboxylate

B

88-13-1

3-Thiophene carboxylic acid

Conditions
ConditionsYield
With CoCRACO; sodium tert-pentoxide; sodium hydride In tetrahydrofuran for 14h; Irradiation;A 80%
B 12.5%
With tert-Amyl alcohol; sodium hydride; cobalt(II) acetate In tetrahydrofuran at 40℃; under 760 Torr; for 14h; Irradiation;A 80%
B 12.5%

3-Thiophenezoic acid Chemical Properties

IUPAC Name: thiophene-3-carboxylic acid 
Empirical Formula: C5H4O2S
Molecular Weight: 128.1491g/mol
Structure of 3-Thiophenezoic acid (CAS NO.88-13-1):

Index of Refraction: 1.606
Molar Refractivity: 31.56 cm3
Molar Volume: 91.4 cm3
Polarizability: 12.51×10-24cm3
Surface Tension: 58.1 dyne/cm
Density: 1.401 g/cm3
Flash Point: 117.8 °C
Enthalpy of Vaporization: 53.8 kJ/mol 
Melting Point: 137-141 ºC
Boiling Point: 271.1 °C at 760 mmHg
Vapour Pressure: 0.00323 mmHg at 25°C 
Water Solubility: 4.3 g/L (25 ºC) 
Canonical SMILES: C1=CSC=C1C(=O)O
InChI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N

3-Thiophenezoic acid Toxicity Data With Reference

 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 6gm/kg (6000mg/kg)   Therapie. Vol. 26, Pg. 831, 1971.

3-Thiophenezoic acid Safety Profile

Safety Description: S24/25 
S24/25:Avoid contact with skin and eyes.

3-Thiophenezoic acid Specification

  3-Thiophenezoic acid , its cas register number is 88-13-1. It also can be called 3-Thenoic acid ; 3-Thienylcarboxylic acid ; 
 5-18-06-00199 (Beilstein Handbook Reference) ; BRN 0001994 ; EINECS 201-802-5 ; NSC 66314 ; beta-Thiophenecarboxylic acid ; beta-Thiophenic acid .

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