2,4,6-Trichlorobenzoyl Chloride - ≥98%(GC)(T) , CAS No.4136-95-2

CAS: 4136-95-2 Cat. No.: T161610 Molecular Weight: 243.89 Beilstein Registry Number: 9346 EC Number: 609-916-0 PubChem CID: 2733703

GRADE & PURITY ≥98%(GC)(T)

Synonyms

2,4,6-Trichlorobenzoyl chloride, 97% | 2,4,6-trichloro benzoyl chloride | AC-10123 | Benzoyl chloride, 2,4,6-trichloro- | Q27251129 | EN300-316966 | A825535 | OZGSEIVTQLXWRO-UHFFFAOYSA-N | UNII-1083Y98L1D | T1413 | MFCD00075323 | SCHEMBL333570 | FT-060985

Storage

Room temperature

Shipped In

Normal

Overview

2,4,6-Trichlorobenzoyl chloride may be used in the preparation of: . γ-lactone and δ-lactone . aliphatic aromatic anhydrides, required for the synthesis of amphiphilic hyaluronan . mixed anhydride, required for the synthesis of angelate esters . synthesis of both spongistatin 1 and spongistatin 2 . large-ring lactones in high yields.

Specifications

Synonyms

2, 4, 6-Trichlorobenzoyl chloride, 97% | 2, 4, 6-trichloro benzoyl chloride | AC-10123 | Benzoyl chloride, 2, 4, 6-trichloro- | Q27251129 | EN300-316966 | A825535 | OZGSEIVTQLXWRO-UHFFFAOYSA-N | UNII-1083Y98L1D | T1413 | MFCD00075323 | SCHEMBL333570 | FT-060985

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1Cl)C(=O)Cl)Cl)Cl
• IUPAC Name: 2,4,6-trichlorobenzoyl chloride
• InChIKey: OZGSEIVTQLXWRO-UHFFFAOYSA-N
• INCHI: 1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
• Isomeric SMILES: C1=C(C=C(C(=C1Cl)C(=O)Cl)Cl)Cl
• WGK Germany: 3
• PubChem CID: 2733703
• Molecular Weight: 243.89
• Beilstein: 9346
• Reaxy-Rn: 2050280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Acyl halide - Acyl chloride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Toluene
• Sensitivity: Moisture Sensitive
• Refractive Index: 1.575
• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 107-108°/6mm
• Molecular Weight: 243.900 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 243.883 Da
• Monoisotopic Mass: 241.886 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

1. Haiyang Yu, Yanli Bao, Caina Xu, Li Chen, Zhaohui Tang.  (2020)  Poly(L-Glutamic Acid)-Drug Conjugates for Chemo- and Photodynamic Combination Therapy.  MACROMOLECULAR BIOSCIENCE,  21  (1): (2000192).  [PMID:33043592] [10.1002/mabi.202000192]

2. Tianzhou Liu, Dawei Zhang, Wantong Song, Zhaohui Tang, Jiaming Zhu, Zhiming Ma, Xudong Wang, Xuesi Chen, Ti Tong.  (2017)  A poly(l-glutamic acid)-combretastatin A4 conjugate for solid tumor therapy: Markedly improved therapeutic efficiency through its low tissue penetration in solid tumor.  Acta Biomaterialia,      [PMID:28167300] [10.1016/j.actbio.2017.02.001]

3. Rui Zhang, Danhua Mao, Yiyong Fu, Rong Ju, Guoqing Wei.  (2025)  A self-assembled and H2O2-activatable hybrid nanoprodrug for lung infection and wound healing therapy.  Theranostics,  15  (12): (5953).  [PMID:40365280] [10.7150/thno.114344]