110-02-1
Thiophene
CAS: 110-02-1
Molecular Formula: C4H4S
110-02-1 - Names and Identifiers
| Name | Thiophene |
| Synonyms | Thiofen Thiophen thio-fura Thiophene Thiaphene Thiofuram USAF ek-1860 Thiofurfuran Thiophene-2,5-d2 Thiacyclopentadiene furan Cyclopentadiene thia sulfur metalloCene branched clutter |
| CAS | 110-02-1 |
| EINECS | 203-729-4 |
| InChI | InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H |
110-02-1 - Physico-chemical Properties
| Molecular Formula | C4H4S |
| Molar Mass | 84.14 |
| Density | 1.051 g/mL at 25 °C (lit.) |
| Melting Point | -38 °C (lit.) |
| Boling Point | 84 °C (lit.) |
| Flash Point | -9 °C |
| Water Solubility | INSOLUBLE |
| Solubility | Miscible with carbon tetrachloride, heptane, pyrimidine, dioxane, toluene, and many organicsolvents (quoted, Keith and Walters, 1992) |
| Vapor Presure | 40 mm Hg ( 12.5 °C) |
| Vapor Density | 2.9 (vs air) |
| Appearance | powder |
| Specific Gravity | 1.06 |
| Color | Clear |
| Merck | 14,9353 |
| BRN | 103222 |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Highly flammable. Incompatible with strong oxidizing agents, nitrates. |
| Explosive Limit | 1.5-12.5%(V) |
| Refractive Index | n20/D 1.529(lit.) |
| Physical and Chemical Properties | Character: colorless transparent liquid with aromatic odor similar to benzene. melting point -38.2 ℃ boiling point 84.2 ℃ relative density 1.0649 refractive index 1.5289 flash point -6.7 ℃ solubility, ether and other organic solvents, insoluble in water. |
| Use | Used as raw materials and plasticizers in medicine, dyes, plastics and other industries |
110-02-1 - Risk and Safety
| Risk Codes | R45 - May cause cancer R46 - May cause heritable genetic damage R11 - Highly Flammable R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R41 - Risk of serious damage to eyes R52/53 - Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R36 - Irritating to the eyes R20/22 - Harmful by inhalation and if swallowed. R37/38 - Irritating to respiratory system and skin. R22 - Harmful if swallowed R48/20/21/22 - |
| Safety Description | S53 - Avoid exposure - obtain special instructions before use. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S39 - Wear eye / face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S16 - Keep away from sources of ignition. S36 - Wear suitable protective clothing. |
| UN IDs | UN 2414 3/PG 2 |
| WGK Germany | 3 |
| RTECS | XM7350000 |
| TSCA | Yes |
| HS Code | 29349990 |
| Hazard Note | Irritant/Highly Flammable |
| Hazard Class | 3 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 1400 mg/kg |
110-02-1 - Upstream Downstream Industry
| Downstream Products | 2-Thiopheneacetic acid pyrante |
110-02-1 - Nature
Open Data Verified Data
colorless transparent liquid, flammable, with aromatic odor similar to benzene. Soluble in ethanol, ether and other organic solvents, do not dissolve in water, heat to 850 ° C does not decompose. The relative density was 1. 0649. Melting Point -38.2 °c. Boiling point 84.2 °c. Flash point -6.7 °c. Refractive index 5289.
Last Update：2024-01-02 23:10:35
110-02-1 - Preparation Method
Open Data Verified Data
- the mixed fraction of benzene is fractionated to remove toluene, and then washed with 85% sulfuric acid of 5% raw material to remove unsaturated compounds; Then washed with 98% sulfuric acid of 7% raw material, the acid is separated from benzene, and the acid is hydrolyzed to obtain thiophene with a content of 95%.
- The thiophene fraction (content 2%~ 3%) is cut from the mixed fraction in the rectification column, and the fraction containing 50% ~ 70% thiophene is cut from the distillation column with higher efficiency; finally, the product is obtained by azeotropic distillation with ethanol and cutting the 83.5~86 ℃ fraction.
Last Update：2022-01-01 10:57:52
110-02-1 - Use
Open Data Verified Data
for the preparation of synthetic drugs (such as thiabridine, thiopyrimidine and cephalosporin, etc.), dyes, plastics and so on. It can also be used as a reagent for the extraction and separation of metals such as uranium.
Last Update：2022-01-01 10:57:51
110-02-1 - Safety
Open Data Verified Data
- toxic, with a strong irritating odor similar to benzene. Absorption through the skin or inhalation of its vapor can cause poisoning. It is mainly to stimulate the central nervous system, and the intensity of blood toxicity is 1/5 of benzene. MLD 830mg/kg was injected subcutaneously to rabbits. Mice inhaled 30mg/L, can die in 20~80 min. In the production process, the equipment should be closed to prevent leakage. Site ventilation should be enhanced. Operators should wear protective equipment to avoid direct contact with the human body. The maximum allowable concentration in workplace air is 0. 02mg/L.
- This product is flammable, toxic, and the production volume is small, can be used in sealed glass bottles. Fire and explosion should be prevented during storage and transportation. The flammable and toxic substances shall be stored and transported according to the regulations.
Last Update：2022-01-01 10:57:53
110-02-1 - Reference Information
| olfactory Threshold | 0.00056ppm |
| Henry's Law Constant | 2.33 and 2.70 in distilled water and seawater, respectively (Przyjazny et al., 1983) |
| LogP | 1.81-1.86 at pH10 |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| heterocyclic compound | thiophene is a five-membered heterocyclic compound containing a sulfur heteroatom, in the coal tar of crude benzene in the presence of a small amount, with a similar benzene aroma colorless liquid, boiling point of 84 ℃, insoluble in water, with ethanol, ether, acetone, benzene, carbon tetrachloride, heptane, pyridine, 1, 4-dioxane and other miscible. Flammable. Strong heat resistance, heating to 850 ° C. Without decomposition. Under strong acid conditions, it does not polymerize, does not decompose, and is not easily oxidized. Moderate toxicity. The 5 atoms on the thiophene ring are sp2 hybridized, in the same plane, and the p orbitals occupied by a pair of unshared electrons of the sulfur atoms are parallel and overlapping with the p orbitals of the 4 carbon atoms, form a 5-atom 6-electron closed conjugated system, so it is aromatic, thiophene than benzene prone to electrophilic substitution reaction, substitution occurs mainly in the Alpha-position (2-or 5-). An important derivative of thiophene is biotin, which can react with concentrated sulfuric acid at room temperature to produce 2-thiophene sulfonic acid dissolved in sulfuric acid. Therefore, this method is commonly used to remove thiophene from crude benzene. thiophene can be used to produce a variety of dyes, fragrances, rapid-cold and hot-resistant plastics, highly active solvents, hormones, pesticides, brighteners, cosmetics and bio-activated substances and vitamins, drugs such as anesthetics and antibiotics. It is also a raw material for the preparation of broad-spectrum anthelmintic thiazine and antibiotic cephalosporins I and II, and a solvent such as sulfolane can be further prepared. Polythiophene can be synthesized by chemical method or electrochemical method. After doping, its conductivity is 2~10.6 × 103S/m, which is a kind of conductive polymer material with potential application prospect. |
| crude benzene refined product | thiophene can be synthesized by chemical method, but the cost is too high. Thiophene is present in coal tar and shale oil. The waste acid obtained by washing the crude benzene fraction of coal tar with concentrated sulfuric acid was hydrolyzed at 110~150 ℃, and then separated and purified to obtain thiophene. Thiophene is mainly found in light benzene obtained by pre-distillation of crude benzene. When the light benzene is hydrorefining, thiophene is destroyed. When the light benzene is pickled and refined, most of thiophene and unsaturated compounds are polymerized into Coke oil-like substances, and only a small amount of thiophene and sulfuric acid react to generate thiophene sulfonic acid which is convenient for extraction, this greatly reduces the production of thiophene. in the pickling purification of light benzene, thiophene sulfonic acid produced by reaction of thiophene with sulfuric acid is dissolved in waste sulfuric acid, the waste sulfuric acid is clarified, tar-like substances are removed, and then hydrolysis distillation is performed. The distillate is cooled by condensation and separated to obtain a crude distillate containing thiophene and benzene hydrocarbons. The crude distillate is neutralized to neutral or slightly alkaline by alkali, and then rectified by a rectification column having a theoretical plate number of 30 to 40 to obtain a thiophene product containing more than 90% of thiophene. The middle fraction cut during rectification is concentrated and then back into the crude distillate. When the thiophene is completely distilled off, the residue liquid can also be distilled out to obtain a M-xylene product containing about 95% of M-xylene. In this method of extracting thiophene from waste sulfuric acid, the extraction rate of thiophene in crude benzene is low, and the hydrolysis distillation equipment needs to use corrosion resistant materials. In order to improve the extraction rate of thiophene, many countries are studying the new method of extracting thiophene from crude benzene, and the more successful is the extraction of thiophene by extractive distillation (ER method). This method is to add a suitable extractant to the benzene containing thiophene, in order to increase the relative volatility between benzene and thiophene, In order to separate thiophene by distillation. In many extractants, α-pyrrolidone and N-methyl pyrrolidone (NMP) have a strong ability to dissolve thiophene, although the extractants have only a moderate degree of selectivity, but its chemical stability and thermal stability is good, easy to recycle, the price is also relatively cheap, is a more suitable extractant. |
| uses | for the synthesis of drugs such as cephalosporin, also used in the production of dyes, synthetic resins, solvent, etc. for the preparation of drugs, dyes, etc. used in pharmaceutical products and plasticizers; Thiophene is an important organic chemical raw materials, its use is very extensive. Mainly used in dyes, medicine and resin. Synthesis of a new broad-spectrum antibiotic cephalosporin, is an important pharmaceutical chemical additives, but also can be used in color film manufacturing and trick photography, synthesis of a complex reagent, for the extraction and separation of metals such as uranium. used as raw materials and plasticizers in medicine, dyes, plastics and other industries mainly used as intermediates in the pharmaceutical industry for the preparation of drugs such as thiazopyridine and thiopyrimidine. It is also used as a raw material for the production of synthetic resins and dyes. It is also used as an organic solvent. As a chemical reagent, it is used as a standard reagent for chromatographic analysis. used as solvent, standard substance for chromatographic analysis, and in organic synthesis, manufacture of resins, dyes and pharmaceuticals. thiophene can be used in the manufacture of dyes, medicines and resins; Synthesis of new broad-spectrum antibiotics, cephalosporins; For color film manufacturing and trick photography; Synthesis of some complex reagents; it is an important intermediate for the synthesis of phenolic plastics and resins. Thiophene itself is a good dewaxing agent and paint cleaning agent. Thiophene Derivatives have a variety of pharmacological activities. There are many kinds of thiophene azo dyes with excellent properties. The sulfonylurea derivatives of thiophene are new herbicides with high efficiency and low toxicity. Other derivatives can also be used as insecticides, fungicides, animal and plant growth promoters, etc. In addition, some of the derivatives of thiophene are also constituents of organic semiconductors. In a word, thiophene and its derivatives play a very important role in pharmaceutical industry, dye industry, pesticide industry, resin industry, chemical industry and so on. |
| production method | thiophene exists in coal tar and shale oil, and can use waste acid from crude benzene washing as raw material, hydrolysis at 110-150 ℃, the gas generated during hydrolysis enters the overhead condenser through the hydrolysis rectification column, and the rectification product obtained by condensation contains about 15%-25% thiophene, about 50%-60% xylene, and also contains benzene, toluene, methyl thiophene and some unknown substances. About 10kg of rectification product can be extracted per ton of waste acid. After dehydration with solid sodium hydroxide, a thiophene product with a content of 90%-95% can be obtained by distillation. Chemical synthesis of thiophene, available butane and sulfur as raw materials, butane dehydrogenation first and then with sulfur into a ring to form thiophene, in the laboratory preparation with 1, the 4-dicarbonyl compound is obtained by reaction with Phosphorus trisulfide. |
| spontaneous combustion temperature | 743 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:04
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View History
110-02-1
糜胰蛋白酶
2-Butyl-4-spirocyclopentane-2-imidazolin-5-one hydrochloride
Chlorine in Water
ART-CHEM-BB B014525
3,7-DIBROMO-2-HYDROXY-5-(P-TOLYLAZO)-2,4,6-CYCLOHEPTATRIENONE
1-壬烷磺酸钠
Cerium nitrate hexahydrate
SW-95
5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid
糜胰蛋白酶
2-Butyl-4-spirocyclopentane-2-imidazolin-5-one hydrochloride
Chlorine in Water
ART-CHEM-BB B014525
3,7-DIBROMO-2-HYDROXY-5-(P-TOLYLAZO)-2,4,6-CYCLOHEPTATRIENONE
1-壬烷磺酸钠
Cerium nitrate hexahydrate
SW-95
5-Chloro-2-(methylthio)pyrimidine-4-carboxylic acid
Downstream Products for 110-02-1