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Basic information

  • Name:

  • Thiophene

  • CAS No.:

  • 110-02-1

  • Formula:
  • C4H4S
  • Synonyms:
  • CP34;Divinylene sulfide;Furan, thio-;Huile H50;Huile HSO;NSC 405073;Thiacyclopentadiene;Thiaphene;Thiofuran;Thiofurfuran;Thiole;Thiotetrole;

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Chemistry

Molecular Structure of Thiophene (CAS No.110-02-1):

Molecular Formula: C4H4S
Molecular Weight: 84.14
IUPAC Name: Thiophene
CAS No: 110-02-1
XLogP3 1.8
H-Bond Donor: 0
H-Bond Acceptor: 0
Rotatable Bond Count: 0
Topological Polar Surface Area: 28.2
Heavy Atom Count: 5
Formal Charge: 0
Complexity: 22.8
Appearance: Colourless to pale yellow liquid
Density: 1.051 g/ml
Melting Point: -38 ºC
Boiling Point: 84 ºC
Refractive Index: 1.527-1.529
Flash Point: -9 ºC
Water Solubility: Insoluble
Canonical SMILES: C1=CSC=C1
InChI: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
InChIKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
Product Categories: Thiophenes;Building Blocks;Thiophene;Organoborons;Halogenated;Organohalides;Boronic ester;Carboxy

Uses

  Thiophenes (CAS No.110-02-1) 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.

Production

  Reflecting their high stabilities, Thiophenes arise from many reactions involving sulfur sources and hydrocarbons, especially unsaturated ones, e.g. acetylenes and elemental sulfur, which was the first synthesis of Thiophene by Viktor Meyer in the year of its discovery. Thiophenes are classically prepared by the reaction of 1,4-diketones, diesters, or dicarboxylates with sulfiding reagents such as P4S10. Another method is the Volhard-Erdmann cyclization.

Toxicity Data With Reference

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), Pg. 57, 1966.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

  Poison by ingestion and intraperitoneal routes. Mildly toxic by inhalation and subcutaneous routes. A very dangerous fire hazard when exposed to heat or flame. Explosive reaction with N-nitrosoacetanilide. Violent or explosive reaction with nitric acid. Incompatible with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits highly toxic fumes of SOx.

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 .

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