3-(2,6-Dichlorophenoxy)-2-butanone - ≥90% , CAS No.477865-15-9

CAS: 477865-15-9 Cat. No.: D957912 Formule: C₁₀H₁₀Cl₂O₂ Poids moléculaire: 233.09 PubChem CID: 3739208

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Spécifications et pureté

≥90%

Conditions de stockage de stockage

Room temperature

Pureté

≥90%

Noms et identifiants

Sourires canoniques

CC(C(=O)C)OC1=C(C=CC=C1Cl)Cl

IUPAC Name

3-(2,6-dichlorophenoxy)butan-2-one

InChIKey

RXSHORGLJSZPAH-UHFFFAOYSA-N

INCHI

1S/C10H10Cl2O2/c1-6(13)7(2)14-10-8(11)4-3-5-9(10)12/h3-5,7H,1-2H3

Isomères SMILES

CC(C(=O)C)OC1=C(C=CC=C1Cl)Cl

PubChem CID

3739208

Poids moléculaire

233.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Aryl chlorides Ketones Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 1,3-dichlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Ketone - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 233.090 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 232.006 Da
• Monoisotopic Mass: 232.006 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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