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 分子式: ClC₆H₉(=O) 分子量: 132.59 Beilstein Registry Number: 774100 EC番号: 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

概要

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

同義語

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

仕様と純度

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%(GC)

名前と識別子

• パブケム・シド: 504752433
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504752433
• カノニカル・スマイル: 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
• 異性体SMILES: C1CCC(=O)C(C1)Cl
• WGKドイツ: 3
• RTECS: GW1225000
• UN番号: 3335
• 分子量: 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
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones
            • Level7 Alpha-chloroketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Insoluble in water
• 感度: Heat Sensitive
• 融点（°C）: 20 °C
• 屈折率: 1.484
• 引火点（°F）: 179.6 °F
• 引火点（°C）: 82°Ｃ
• 沸点（°C）: 82-83°C/10mmHg
• 融点（°C）: 23°C
• 分子量: 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

参考文献

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]