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| CAS No.: | 88-13-1 |
|---|---|
| Name: | 3-Thiophenezoic acid |
| Article Data: | 69 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H4O2S |
| Molecular Weight: | 128.152 |
| Synonyms: | 3-Carboxythiophene;3-Thenoic acid;3-Thienylcarboxylic acid;NSC 66314;b-Thiophenic acid;b-Thiophenecarboxylic acid; |
| EINECS: | 201-802-5 |
| Density: | 1.401 g/cm3 |
| Melting Point: | 136-141 °C(lit.) |
| Boiling Point: | 271.112 °C at 760 mmHg |
| Flash Point: | 117.765 °C |
| Solubility: | 4.3 g/L (25 °C) in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26-36 |
| PSA: | 65.54000 |
| LogP: | 1.44630 |
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- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
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| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With oxone; sodium hydrogencarbonate In water; acetonitrile at 20℃; for 8h; | 86% |
| With carbon tetrabromide; water; oxygen In ethyl acetate for 20h; Irradiation; | 16% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| With water; chromium(VI) oxide In diethyl ether | 80% |
| 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 | Yield |
|---|---|
| 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% |
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Chemistry
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
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. |
Safety Profile
Safety Description: S24/25
S24/25:Avoid contact with skin and eyes.
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 .