4′-tert-Butyl-4-chlorobutyrophenone - ≥98% , CAS No.43076-61-5

CAS: 43076-61-5 Cat. No.: T102238 Molecular Weight: 238.75 EC Number: 256-077-8 PubChem CID: 2723694

GRADE & PURITY ≥98%

Synonyms

1-(4-Tert-Butyl-phenyl)-4-chloro-butan-1-one | 1-(4-tert-butylphenyl)-4-chlorobutan-1-one | 4'-Tert Butyl-4-Chlorobutyrophenone | 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]- 1-butanone | 1-(4-(tert-Butyl)phenyl)-4-chlorobutan-1-one | EINECS 256-077-8 | buty

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(4-Tert-Butyl-phenyl)-4-chloro-butan-1-one | 1-(4-tert-butylphenyl)-4-chlorobutan-1-one | 4'-Tert Butyl-4-Chlorobutyrophenone | 4-Chloro-1-[4-(1, 1-dimethylethyl)phenyl]- 1-butanone | 1-(4-(tert-Butyl)phenyl)-4-chlorobutan-1-one | EINECS 256-077-8 | buty

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192176
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192176
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl
• IUPAC Name: 1-(4-tert-butylphenyl)-4-chlorobutan-1-one
• InChIKey: RLKSQLJFGCDUOX-UHFFFAOYSA-N
• INCHI: 1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl
• WGK Germany: 2
• PubChem CID: 2723694
• Molecular Weight: 238.75
• Reaxy-Rn: 780343

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol
• Sensitivity: air sensitive
• Boil Point(°C): 152-155°/1mm
• Melt Point(°C): 47-49°C
• Molecular Weight: 238.750 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 238.112 Da
• Monoisotopic Mass: 238.112 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 221.000
• 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