Tetrachlorothiophene - ≥99% , CAS No.6012-97-1

CAS: 6012-97-1 Cat. No.: T171136 Molecular Weight: 221.92 EC Number: 227-866-4 PubChem CID: 22344

GRADE & PURITY ≥99%

Synonyms

AI3-25764 | Thiophene, tetrachloro- | IF (fumigant) (VAN) | TETRACHLOROTHIOPHENE, 2,3,4,5- | Thiophene,3,4,5-tetrachloro- | NCGC00255751-01 | NSC61442 | NSC-61442 | 2,4,5-Tetrachlorothiophene | Q27293665 | BRN 0118374 | NSC44615 | BIDD:GT0655 | X82R7655J4

Storage

Room temperature

Shipped In

Normal

Overview

Application

Tetrachlorothiophene was used in the preparation of 3,4,5-trichloro-2-thiophenecarbonyl chloride.

Solvent for organic reactions and spectral use.

Specifications

Synonyms

AI3-25764 | Thiophene, tetrachloro- | IF (fumigant) (VAN) | TETRACHLOROTHIOPHENE, 2, 3, 4, 5- | Thiophene, 3, 4, 5-tetrachloro- | NCGC00255751-01 | NSC61442 | NSC-61442 | 2, 4, 5-Tetrachlorothiophene | Q27293665 | BRN 0118374 | NSC44615 | BIDD:GT0655 | X82R7655J4

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182757
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182757
• Canonical Smiles: C1(=C(SC(=C1Cl)Cl)Cl)Cl
• IUPAC Name: 2,3,4,5-tetrachlorothiophene
• InChIKey: WZXXZHONLFRKGG-UHFFFAOYSA-N
• INCHI: 1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7
• Isomeric SMILES: C1(=C(SC(=C1Cl)Cl)Cl)Cl
• WGK Germany: 3
• RTECS: XN0350000
• PubChem CID: 22344
• Molecular Weight: 221.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Thiophenes Heteroaromatic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.591
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 75 °C/2 mmHg
• Melt Point(°C): 28-30 °C
• Molecular Weight: 221.900 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 221.845 Da
• Monoisotopic Mass: 219.847 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 96.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1