10,10-Dichlorotricyclo[7.1.0.0~4,6~]decane-5-carboxylic acid , CAS No.1022462-94-7

CAS: 1022462-94-7 Cat. No.: D1022246 Peso molecular: 249.13 PubChem CID: 3573612

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC2C(C2(Cl)Cl)CCC3C1C3C(=O)O
• IUPAC Name: 10,10-dichlorotricyclo[7.1.0.04,6]decane-5-carboxylic acid
• InChIKey: KTMXBVDXHDBMDV-UHFFFAOYSA-N
• INCHI: 1S/C11H14Cl2O2/c12-11(13)7-3-1-5-6(2-4-8(7)11)9(5)10(14)15/h5-9H,1-4H2,(H,14,15)
• Isómeros SMILES: C1CC2C(C2(Cl)Cl)CCC3C1C3C(=O)O
• PubChem CID: 3573612
• Peso molecular: 249.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Cyclopropanecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cyclopropanecarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane 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

Propiedades químicas y físicas

• Peso molecular: 249.130 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 248.037 Da
• Monoisotopic Mass: 248.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1