3',4'-Dichloro-2,2-dimethylpropiophenone - ≥95% , CAS No.854891-91-1

CAS: 854891-91-1 Cat. No.: D1294187 Formula: C₁₁H₁₂Cl₂O Peso molecolare: 231.12 PubChem CID: 22958628

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC(C)(C)C(=O)C1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: 1-(3,4-dichlorophenyl)-2,2-dimethylpropan-1-one
• InChIKey: BFSZTHANSPDQNI-UHFFFAOYSA-N
• INCHI: 1S/C11H12Cl2O/c1-11(2,3)10(14)7-4-5-8(12)9(13)6-7/h4-6H,1-3H3
• Isomeri SMILES: CC(C)(C)C(=O)C1=CC(=C(C=C1)Cl)Cl
• PubChem CID: 22958628
• Peso molecolare: 231.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Benzoyl - 1,2-dichlorobenzene - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Aryl halide - Organic oxide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 231.110 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 230.027 Da
• Monoisotopic Mass: 230.027 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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