1，2，3-Trichlorobenzene - ≥99% , CAS No.87-61-6

CAS: 87-61-6 Cat. No.: T104654 Molecular Weight: 181.45 Beilstein Registry Number: 956882 EC Number: 201-757-1 PubChem CID: 6895

GRADE & PURITY ≥99%

Synonyms

1,2,3-Trichlorobenzene, analytical standard | HMS3039D12 | NCGC00259662-01 | 1,2,3-Trichlorobenzene 100 microg/mL in Isooctane | NCGC00091850-04 | FT-0606226 | FT-0606225 | MFCD00000537 | 1,2-dichlorochlorobenzene | Q1917053 | DTXSID8026193 | NSC 43432 |

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1, 2, 3-Trichlorobenzene, analytical standard | HMS3039D12 | NCGC00259662-01 | 1, 2, 3-Trichlorobenzene 100 microg/mL in Isooctane | NCGC00091850-04 | FT-0606226 | FT-0606225 | MFCD00000537 | 1, 2-dichlorochlorobenzene | Q1917053 | DTXSID8026193 | NSC 43432 |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180193
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180193
• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)Cl
• IUPAC Name: 1,2,3-trichlorobenzene
• InChIKey: RELMFMZEBKVZJC-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)Cl
• WGK Germany: 3
• RTECS: DC2095000
• PubChem CID: 6895
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 181.45
• Beilstein: 956882

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: a small molecule

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)

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 18 mg/l 25 °C; Very soluble in Benzene,Ether; Soluble in Toluene; Slightly soluble in Ethanol
• Sensitivity: Light sensitive
• Refractive Index: 1.5776
• Flash Point(°F): 260.6 °F
• Flash Point(°C): 113℃
• Boil Point(°C): 221°C
• Melt Point(°C): 53°C
• Molecular Weight: 181.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 179.93 Da
• Monoisotopic Mass: 179.93 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.300
• 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

References

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