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| CAS No.: | 4282-29-5 |
|---|---|
| Name: | THIOPHENE-3,4-DICARBOXYLIC ACID |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4O4S |
| Molecular Weight: | 172.161 |
| Synonyms: | NSC 672208;NSC 81793;Thiophene-3,4-dicarboxylic acid; |
| Density: | 1.655 g/cm3 |
| Melting Point: | 227-231 °C |
| Boiling Point: | 405.9 °C at 760 mmHg |
| Flash Point: | 199.3 °C |
| Appearance: | yellow to beige-pinkish or light brown crystalline |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 102.84000 |
| LogP: | 1.14450 |
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3,4-dicyanothiophene
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethylene glycol for 4h; Heating; | 90% |
| Stage #1: 3,4-dicyanothiophene With potassium hydroxide In ethylene glycol Stage #2: With hydrogenchloride; water In ethylene glycol | 88% |
| With potassium hydroxide In water; ethylene glycol | 88% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 80℃; | 80% |
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 80℃; | 66% |
- 19259-08-6
3,4-diiodothiophene
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With n-butyllithium; diethyl ether at -60℃; Behandeln des Reaktionsgemisches mit festem Kohlendioxid; |
- 73926-95-1
diethyl 2-formyl-3-(diethoxymethyl)succinate
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With phosphorous (V) sulfide; toluene Erwaermen des Reaktionsprodukts mit wss.-aethanol. Natronlauge; | |
| Multi-step reaction with 2 steps 1: P2S5 / toluene / 2 h / Heating 2: aq. NaOH / ethanol / Heating View Scheme |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; water at 41.1℃; Kinetics; various solvents, various temperatures; |
- 53229-47-3
diethyl thiophene-3,4-dicarboxylate
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol Heating; Yield given; |
- 70145-29-8
diethyl 2-(diethoxymethyl)succinate
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium ethylate; diethyl ether 2: toluene; phosphorus (V)-sulfide / Erwaermen des Reaktionsprodukts mit wss.-aethanol. Natronlauge View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: ethanol; sulfuric acid 2: sodium ethylate; diethyl ether 3: toluene; phosphorus (V)-sulfide / Erwaermen des Reaktionsprodukts mit wss.-aethanol. Natronlauge View Scheme |
- 3141-26-2
3,4-dibromothiophene
- 124-38-9
carbon dioxide
A
- 16694-17-0
4-bromo-3-thiophenecarboxylic acid
B
- 4282-29-5
thiophene-3,4-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With n-butyllithium In diethyl ether |
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Specification
The 3,4-Thiophenedicarboxylicacid, with the CAS registry number 4282-29-5, is also known as 3,4-Dicarboxythiophene. It belongs to the product categories of Acids and Derivatives; Heterocycles; API Intermediates; Building Blocks; Carboxy; Thiophene. This chemical's molecular formula is C6H4O4S and molecular weight is 172.16. What's more, both its IUPAC name and systematic name are the same which is called Thiophene-3,4-dicarboxylic acid. It is yellow to beige-pinkish or light brown crystalline.
Physical properties about 3,4-Thiophenedicarboxylicacid are: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.74; (4)ACD/LogD (pH 7.4): -3.8; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 80.84 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 38.49 cm3; (15)Molar Volume: 103.9 cm3; (16)Surface Tension: 83.9 dyne/cm; (17)Density: 1.655 g/cm3; (18)Flash Point: 199.3 °C; (19)Enthalpy of Vaporization: 69.34 kJ/mol; (20)Boiling Point: 405.9 °C at 760 mmHg; (21)Vapour Pressure: 2.57E-07 mmHg at 25 °C; (22)Melting Point: 227-231 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. You should avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cscc1C(=O)O
(2) InChI: InChI=1/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
(3) InChIKey: ZWWLLYJRPKYTDF-UHFFFAOYAU