1-Chlorocyclohexanecarbonyl chloride - ≥95% , CAS No.52831-99-9

CAS: 52831-99-9 Cat. No.: C997633 분자식: C₇H₁₀Cl₂O 분자량: 181.06 EC 번호: 846-468-7 PubChem CID: 12228222

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

C1CCC(CC1)(C(=O)Cl)Cl

IUPAC Name

1-chlorocyclohexane-1-carbonyl chloride

InChIKey

AWIAZXPQRSJZCF-UHFFFAOYSA-N

INCHI

1S/C7H10Cl2O/c8-6(10)7(9)4-2-1-3-5-7/h1-5H2

이성체 SMILES

C1CCC(CC1)(C(=O)Cl)Cl

PubChem CID

12228222

분자량

181.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • 분류 Alkyl halides
      • Subclass Cyclohexyl halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• 분류: Alkyl halides
• Subclass: Cyclohexyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexyl halides
• Alternative Parents: Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexyl halide - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Alkyl chloride - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
• 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

화학 및 물리적 특성

• 분자량: 181.060 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 180.011 Da
• Monoisotopic Mass: 180.011 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 52831-99-9, the molecular formula is C7H10Cl2O, and the molecular weight is 181.06 g/mol. InChIKey AWIAZXPQRSJZCF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.