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| CAS No.: | 616-44-4 |
|---|---|
| Name: | 3-Methylthiophene |
| Article Data: | 52 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H6S |
| Molecular Weight: | 98.1686 |
| Synonyms: | 5-17-01-00331 (Beilstein Handbook Reference);3-Thiotolene;Thiophene,3-methyl-;beta-Methylthiophene; |
| EINECS: | 210-482-6 |
| Density: | 1.013 g/cm3 |
| Melting Point: | -69 °C(lit.) |
| Boiling Point: | 114.2 °C at 760 mmHg |
| Flash Point: | 11.1 °C |
| Solubility: | Insoluble in water |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 F,  Xn,  Xi
|
| Risk Codes: | 11-20/22-36/37/38-37 |
| Safety: | 7-16-29-33-36-37/39-26-7/9 |
| Transport Information: | UN 1993 3/PG 2 |
| PSA: | 28.24000 |
| LogP: | 2.05650 |
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- 99170-93-1N-Methyl-2-oxazolamine
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- 17249-90-0
2,5-Dichloro-3-methylthiophene
- 616-44-4
3-Methylthiophene
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; potassium hydroxide In methanol at 80℃; under 60006 Torr; for 24h; | 95.33% |
| Conditions | Yield |
|---|---|
| bis-triphenylphosphine-palladium(II) chloride In benzene at 80℃; for 24h; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-thienyl iodide; bis(iodozinc)methane With tris-(dibenzylideneacetone)dipalladium(0); tris<3,5-bis(trifluoromethyl)phenyl>phosphane In tetrahydrofuran at 40℃; for 0.5h; Stage #2: With hydrogenchloride In tetrahydrofuran; water chemoselective reaction; | 73% |
- 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. |
- 33922-80-4
bis-(1-propenyl) sulfide
A
- 188290-36-0
thiophene
B
- 554-14-3
2-Methylthiophene
C
- 872-55-9
2-ethylthiophene
D
- 616-44-4
3-Methylthiophene
| Conditions | Yield |
|---|---|
| at 500 - 520℃; pyrolysis at atmospheric pressure in a nitrogen stream; Further byproducts given; | A 32% B n/a C 25% D n/a |
- 77-77-0
Divinyl sulfone
A
- 188290-36-0
thiophene
B
- 554-14-3
2-Methylthiophene
C
- 616-44-4
3-Methylthiophene
D
- 108-88-3
toluene
E
- 95-15-8
Benzo[b]thiophene
F
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| With hydrogen sulfide at 580℃; thermal transformations of divinyl sulfone; further gaseous medium; | A 12% B 1.1% C 3% D 3.6% E 0.4% F 11% |
| Conditions | Yield |
|---|---|
| With aluminium oxide-chromium oxide; sulfur dioxide |
| Conditions | Yield |
|---|---|
| With aluminium oxide-chromium oxide; sulfur dioxide |
| Conditions | Yield |
|---|---|
| With aluminium oxide-chromium oxide; sulfur dioxide |
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Specification
The IUPAC name of this chemical is 3-methylthiophene. With the CAS registry number 616-44-4, it is also named as Thiophene, 3-methyl-. The product's categories are thiophenes; heterocycles; thiophene & benzothiophene; heterocyclic compounds; 3-alkylthiophenes (for conduting polymer research); functional materials; reagents for conducting polymer research; heterocyclic building blocks. It is clear colorless to light yellow liquid which is miscible with ethanol, ether, acetone, benzene and carbon tetrachloride, soluble in chloroform, and insoluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of 3-Methylthiophene can be summarized as: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)#Freely Rotating Bonds: 0; (6)Index of Refraction: 1.531; (7)Molar Refractivity: 29.46 cm3; (8)Molar Volume: 95.1 cm3; (9)Polarizability: 11.67×10-24 cm3; (10)Surface Tension: 32.9 dyne/cm; (11)Flash Point: 11.1 °C; (12)Enthalpy of Vaporization: 34.24 kJ/mol; (13)Boiling Point: 114.2 °C at 760 mmHg; (14)Vapour Pressure: 23.8 mmHg at 25°C; (15)Exact Mass: 98.019021; (16)MonoIsotopic Mass: 98.019021; (17)Topological Polar Surface Area: 28.2; (18)Heavy Atom Count: 6; (19)Complexity: 43.2.
Uses of 3-Methylthiophene: It can be used as pharmaceutical intermediate. And it reacts with N,N-dimethyl-formamide to get 3-methyl-thiophene-2-carbaldehyde. This reaction needs reagent phosphoryl chloride by anschliessend Hydrolysieren.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep away from sources of ignition. And it is harmful by inhalation and if swallowed. In addition, this chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Cc1ccsc1
2. InChI:InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
3. InChIKey:QENGPZGAWFQWCZ-UHFFFAOYAK
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC50 | inhalation | 18gm/m3 (18000mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986. | |
| mammal (species unspecified) | LD50 | unreported | 1600mg/kg (1600mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986. | |
| mouse | LC50 | inhalation | 18gm/m3/2H (18000mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982. | |
| mouse | LD50 | oral | 1800mg/kg (1800mg/kg) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 87, 1982. |