2-(3,4-Dimethylphenoxy)-2-methylpropanoyl chloride , CAS No.1160257-80-6

CAS: 1160257-80-6 Cat. No.: D989304 PubChem CID: 46779605

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)OC(C)(C)C(=O)Cl)C
• IUPAC Name: 2-(3,4-dimethylphenoxy)-2-methylpropanoyl chloride
• InChIKey: RSBPOYLRKIXBDV-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClO2/c1-8-5-6-10(7-9(8)2)15-12(3,4)11(13)14/h5-7H,1-4H3
• Isómeros SMILES: CC1=C(C=C(C=C1)OC(C)(C)C(=O)Cl)C
• CAS alternativo: 1160257-80-6
• PubChem CID: 46779605

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: o-Xylenes Phenoxy compounds Alkyl aryl ethers Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - O-xylene - Xylene - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Acyl chloride - Acyl halide - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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: 226.700 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 226.076 Da
• Monoisotopic Mass: 226.076 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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