4-(2-chlorophenyl)butan-2-one , CAS No.3506-72-7

CAS: 3506-72-7 Cat. No.: C669669 Formula: C₁₀H₁₁ClO Peso molecolare: 182.64 PubChem CID: 18551300

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.5

Nomi e identificatori

Sorrisi canonici

CC(=O)CCC1=C(Cl)C=CC=C1

IUPAC Name

4-(2-chlorophenyl)butan-2-one

InChIKey

IODZQCDPJUFKQW-UHFFFAOYSA-N

INCHI

1S/C10H11ClO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3

Isomeri SMILES

CC(=O)CCC1=CC=CC=C1Cl

CAS alternativo

3506-72-7

PubChem CID

18551300

Peso molecolare

182.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Ketones Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 182.640 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 182.05 Da
• Monoisotopic Mass: 182.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• 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