1,1,3-Trichloroacetone - ≥80%(GC) , CAS No.921-03-9

CAS: 921-03-9 Cat. No.: T161564 Molecular Weight: 161.41 Beilstein Registry Number: 1746650 EC Number: 213-063-6 PubChem CID: 13530

GRADE & PURITY ≥80%(GC)

Synonyms

1,1,3-Trichloroacetone 1,1,3-TCA | W-109615 | Tox21_202795 | 1,1,3-trichloropropan-2-one | 1,1,3-Trichloropropanone | 8N0B05BDRQ | BCP21421 | UNII-8N0B05BDRQ | FT-0651748 | F8889-2793 | METHYL2-HYDROXY-3-METHYLBENZOATE | MFCD00040500 | T1019 | CAS-921-03-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 1, 3-Trichloroacetone 1, 1, 3-TCA | W-109615 | Tox21_202795 | 1, 1, 3-trichloropropan-2-one | 1, 1, 3-Trichloropropanone | 8N0B05BDRQ | BCP21421 | UNII-8N0B05BDRQ | FT-0651748 | F8889-2793 | METHYL2-HYDROXY-3-METHYLBENZOATE | MFCD00040500 | T1019 | CAS-921-03-

Specifications & Purity

≥80%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥80%(GC)

Names and Identifiers

• Pubchem Sid: 504752456
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752456
• Canonical Smiles: C(C(=O)C(Cl)Cl)Cl
• IUPAC Name: 1,1,3-trichloropropan-2-one
• InChIKey: ZWILTCXCTVMANU-UHFFFAOYSA-N
• INCHI: 1S/C3H3Cl3O/c4-1-2(7)3(5)6/h3H,1H2
• Isomeric SMILES: C(C(=O)C(Cl)Cl)Cl
• WGK Germany: 3
• PubChem CID: 13530
• UN Number: 3390
• Molecular Weight: 161.41
• Beilstein: 1746650

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones
            • Level7 Alpha-chloroketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Alpha-haloketones
• Direct Parent: Alpha-chloroketones
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-chloroketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.49
• Flash Point(°F): 174.2 °F
• Flash Point(°C): 79 °C
• Boil Point(°C): 172°C
• Molecular Weight: 161.410 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 159.925 Da
• Monoisotopic Mass: 159.925 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.600
• 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

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