2-Chlorocyclohexanone - ≥95%(GC), contains 0.2 % CaCO3/MgO (1:2) as stabilizer , CAS No.822-87-7

CAS: 822-87-7 Cat. No.: C103549 Molecular Weight: 132.59 Beilstein Registry Number: 774100 EC Number: 212-505-5

GRADE & PURITY ≥95%(GC), contains 0.2 % CaCO3/MgO (1:2) as stabilizer

Synonyms

2-CHLOROCYCLOHEXANONE, (+/-)- | DTXCID001530 | (+/-)-2-CHLORO-1-CYCLOHEXANONE | FT-0632986 | Z94598693 | BBL011103 | EN300-18889 | UNII-1134E5H2KV | AC1582 | Tox21_200522 | 2-chlorocylohexanone | 2-chloro cyclohexanone | EINECS 212-505-5 | AS-57502 | NCGC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application：

2-Chlorocyclohexanone, is an intermediate in the synthesis of variety of pharmaceutical compounds. It is also an intermediate in the synthesis of 1-Chloro-2-methylenecyclohexane .

Specifications

Synonyms

2-CHLOROCYCLOHEXANONE, (+/-)- | DTXCID001530 | (+/-)-2-CHLORO-1-CYCLOHEXANONE | FT-0632986 | Z94598693 | BBL011103 | EN300-18889 | UNII-1134E5H2KV | AC1582 | Tox21_200522 | 2-chlorocylohexanone | 2-chloro cyclohexanone | EINECS 212-505-5 | AS-57502 | NCGC

Specifications & Purity

≥95%(GC), contains 0.2 % CaCO3/MgO (1:2) as stabilizer

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504752433
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752433
• Canonical Smiles: C1CCC(=O)C(C1)Cl
• IUPAC Name: 2-chlorocyclohexan-1-one
• InChIKey: CCHNWURRBFGQCD-UHFFFAOYSA-N
• INCHI: 1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
• Isomeric SMILES: C1CCC(=O)C(C1)Cl
• WGK Germany: 3
• RTECS: GW1225000
• UN Number: 3335
• Molecular Weight: 132.59
• Beilstein: 774100
• Reaxy-Rn: 774100
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774100&ln=

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: Cyclic ketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-chloroketone - Cyclic ketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic homomonocyclic 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

• Solubility: Insoluble in water
• Sensitivity: Heat Sensitive
• Freezing Point(°C): 20 °C
• Refractive Index: 1.484
• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82°Ｃ
• Boil Point(°C): 82-83°C/10mmHg
• Melt Point(°C): 23°C
• Molecular Weight: 132.590 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 132.034 Da
• Monoisotopic Mass: 132.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Jinbao Xu, Weiguo Liang, Jie Zhang, Zhixian Dong, Caihong Lei.  (2022)  Synthesis of side-chain functional Poly(ε-caprolactone) via the versatile and robust organo-promoted esterification reaction.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2022.111526]