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| CAS No.: | 110-02-1 |
|---|---|
| Name: | Thiophene |
| Article Data: | 3 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C4H4S |
| Molecular Weight: | 84.1418 |
| Synonyms: | CP34;Divinylene sulfide;Furan, thio-;Huile H50;Huile HSO;NSC 405073;Thiacyclopentadiene;Thiaphene;Thiofuran;Thiofurfuran;Thiole;Thiotetrole;Thiophen; |
| EINECS: | 203-729-4 |
| Density: | 1.051 g/cm3 |
| Melting Point: | -38 °C |
| Boiling Point: | 84.16 °C at 760 mmHg |
| Flash Point: | -9oC |
| Solubility: | Insoluble in water |
| Appearance: | colourless to pale yellow liquid |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | 45-46-11-20/21/22-41-52/53-36-20/22-37/38-22 |
| Safety: | 53-26-39-45-61-36/37/39-16-36 |
| Transport Information: | UN 2414 3/PG 2 |
| PSA: | 28.24000 |
| LogP: | 1.74810 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
Thiophene(CAS No.110-02-1), it also can be called Divinylene sulfide; Thiacyclopentadiene; Thiofuran. It belongs to the Product Categories of Thiophenes; Building Blocks; Thiophene; Organoborons; Halogenated; Organohalides; Boronic ester; Carboxy. Thiophenes are important heterocyclic compounds , and they are widely used as building blocks in many agrochemicals and pharmaceuticals. The benzene ring of a biologically active compound may often be replaced by a Thiophene without loss of activity. This is seen in examples such as the NSAID lornoxicam, the Thiophene analog of piroxicam.
Physical properties about Thiophene are: (1)ACD/LogP: 1.95; (2)ACD/LogD (pH 5.5): 1.95; (3)ACD/LogD (pH 7.4): 1.95; (4)ACD/BCF (pH 5.5): 17.85; (5)ACD/BCF (pH 7.4): 17.85; (6)ACD/KOC (pH 5.5): 273.89; (7)ACD/KOC (pH 7.4): 273.89; (8)Index of Refraction: 1.537; (9)Molar Refractivity: 24.637 cm3; (10)Molar Volume: 78.913 cm3; (11)Polarizability: 9.767 10-24cm3; (12)Surface Tension: 33.9150009155273 dyne/cm; (13)Density: 1.066 g/cm3; (14)Flash Point: -1.111 °C; (15)Enthalpy of Vaporization: 31.48 kJ/mol; (16)Boiling Point: 84.16 °C at 760 mmHg; (17)Vapour Pressure: 81.697998046875 mmHg at 25°C;
When you are using this chemical, please be cautious about it as the following:
1. Avoid exposure - obtain special instruction before use;
2. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
3. Wear eye/face protection;
4. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
5. Avoid release to the environment. Refer to special instructions safety data sheet;
6. Wear suitable protective clothing, gloves and eye/face protection;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H;
(2)InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N;
(3)Smilesc1ccsc1;
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 20mL/kg (20mL/kg) | National Technical Information Service. Vol. OTS0555960, | |
| mouse | LC50 | inhalation | 9500mg/m3/2H (9500mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. | |
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | oral | 420mg/kg (420mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966. | |
| rabbit | LD50 | subcutaneous | 830mg/kg (830mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1089, 1986. | |
| rat | LCLo | inhalation | 2000ppm/6H (2000ppm) | Toxicologist. Vol. 8, Pg. 141, 1988. | |
| rat | LD50 | oral | 1400mg/kg (1400mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), |