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| CAS No.: | 6964-21-2 |
|---|---|
| Name: | 3-Thiopheneacetic acid |
| Article Data: | 18 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6O2S |
| Molecular Weight: | 142.178 |
| Synonyms: | Thien-3-ylacetic acid;Thiophen-3-ylacetic acid;2-(3-Thienyl)acetic acid; |
| EINECS: | 230-166-1 |
| Density: | 1.336 g/cm3 |
| Melting Point: | 73-76 °C(lit.) |
| Boiling Point: | 274.3 °C at 760 mmHg |
| Flash Point: | 119.7 °C |
| Solubility: | Very soluble in water. |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 36/37/38-34 |
| Safety: | 26-24/25-45-36/37/39-27 |
| Transport Information: | 1759 |
| PSA: | 65.54000 |
| LogP: | 1.37520 |
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| Conditions | Yield |
|---|---|
| Stage #1: 3-Bromomethylthiophene; carbon monoxide With chloro(1,5-cyclooctadiene)rhodium(I) dimer; potassium iodide at 80℃; under 760 Torr; for 18h; Carbonylation; Hydrolysis; Stage #2: With trifluoroacetic acid In dichloromethane at 20℃; for 1h; | 85% |
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; caesium carbonate; cesium fluoride In N,N-dimethyl-formamide at 80℃; under 760.051 Torr; for 24h; chemoselective reaction; | 47% |
- 71637-34-8
3-hydroxymethyl-thiophene
- 201230-82-2
carbon monoxide
A
- 6964-21-2
thiophen-3-yl-acetic acid
B
- 616-44-4
3-Methylthiophene
| Conditions | Yield |
|---|---|
| With hydrogen iodide; tetrakis(triphenylphosphine) palladium(0) In acetone at 90℃; under 68400 Torr; for 42h; Carbonylation; reduction; | A 34% B 11% |
| With tetrakis(triphenylphosphine) palladium(0); hydrogen iodide In acetone at 90℃; under 68400 Torr; for 42h; | A 34 % Spectr. B 11 % Spectr. |
| Conditions | Yield |
|---|---|
| With ethanol Erwaermen des Reaktionsprodukts mit aethanol. Kalilauge; |
- 13781-66-3
2-(thiophene-3-yl) acetamide
- 6964-21-2
thiophen-3-yl-acetic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 37784-63-7
ethyl-3 thiophene acetate
- 6964-21-2
thiophen-3-yl-acetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid; iron(II) sulfate 1.) NH3 (liquid), 45 min, 2.) H2O, reflux, 4 h; Yield given. Multistep reaction. Yields of byproduct given; |
- 53064-74-7
thiophen-3-yl-acetic acid i-propyl ester
A
- 6964-21-2
thiophen-3-yl-acetic acid
B
- 187737-37-7
propene
| Conditions | Yield |
|---|---|
| In gaseous matrix at 326.9℃; gas-phase Hammett replacement ς0 substituent constant was investigated; |
- 58416-26-5
Thiophen-3-yl-acetic acid tert-butyl ester
A
- 6964-21-2
thiophen-3-yl-acetic acid
B
- 115-11-7
isobutene
| Conditions | Yield |
|---|---|
| In gaseous matrix at 326.9℃; gas-phase Hammett replacement ς0 substituent constant was investigated; |
- 124687-94-1
1-diazo-2-(thiophen-3-yl)ethanone
- 6964-21-2
thiophen-3-yl-acetic acid
| Conditions | Yield |
|---|---|
| With silver(l) oxide In 1,4-dioxane Rearrangement; |
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Specification
The CAS register number of 3-Thiopheneacetic acid is 6964-21-2. It also can be called as Thien-3-ylacetic acid and the systematic name about this chemical is thiophen-3-ylacetic acid. The molecular formula about this chemical is C6H6O2S and the molecular weight is 142.17. It belongs to the following product categories which include Acids and Derivatives; Heterocycles; Thiophene&Benzothiophene; Heterocyclic Compounds; Thiophens; Functional Materials; Reagents for Conducting Polymer Research; Thiophene Derivatives (for Conduting Polymer Research) and so on.
Physical properties about 3-Thiopheneacetic acid are: (1)ACD/LogP: 1.18; (2)ACD/LogD (pH 5.5): -0.09; (3)ACD/LogD (pH 7.4): -1.87; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.61; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 54.54Å2; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 35.75 cm3; (14)Molar Volume: 106.3 cm3; (15)Polarizability: 14.17x10-24cm3; (16)Surface Tension: 54.3 dyne/cm; (17)Enthalpy of Vaporization: 54.15 kJ/mol; (18)Boiling Point: 274.3 °C at 760 mmHg; (19)Vapour Pressure: 0.00265 mmHg at 25°C.
Uses of 3-Thiopheneacetic acid: it can be used to produce N-(3-thienyl-b-ethyl)-3-thienylacηmide with 2-thiophen-3-yl-ethylamine at heating. This reaction time needs 2 hours. The yield is about 72%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin, it can cause burns. When you are using it, please avoid contact with skin and eyes and take off immediately all contaminated clothing, and also you need to 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 and 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=C(O)Cc1ccsc1
(2)InChI: InChI=1/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
(3)InChIKey: RCNOGGGBSSVMAS-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)
(5)Std. InChIKey: RCNOGGGBSSVMAS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 985mg/kg (985mg/kg) | Therapie. Vol. 26, Pg. 831, 1971. |