(3E)-4-(2-Chloro-6-fluorophenyl)but-3-en-2-one - ≥96% , CAS No.175136-82-0

CAS: 175136-82-0 Cat. No.: E182122 Peso molecular: 198.6 Número EC: 641-174-3

GRADE & PURITY ≥96%

Synonyms

(3E)-4-(2-Chloro-6-fluorophenyl)-3-buten-2-one # | AKOS005254650 | VZRBDBXFAKDNDJ-AATRIKPKSA-N | 3-Buten-2-one, 4-(2-chloro-6-fluorophenyl)- | DTXSID20418729 | 6H-022 | 2-CHLORO-6-FLUOROBENZYLIDENEACETONE | 4-(2-chloro-6-fluorophenyl)but-3-en-2-one | A811

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(3E)-4-(2-Chloro-6-fluorophenyl)-3-buten-2-one # | AKOS005254650 | VZRBDBXFAKDNDJ-AATRIKPKSA-N | 3-Buten-2-one, 4-(2-chloro-6-fluorophenyl)- | DTXSID20418729 | 6H-022 | 2-CHLORO-6-FLUOROBENZYLIDENEACETONE | 4-(2-chloro-6-fluorophenyl)but-3-en-2-one | A811

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C=CC1=C(C=CC=C1Cl)F
• IUPAC Name: (E)-4-(2-chloro-6-fluorophenyl)but-3-en-2-one
• InChIKey: VZRBDBXFAKDNDJ-AATRIKPKSA-N
• INCHI: 1S/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+
• Isómeros SMILES: CC(=O)/C=C/C1=C(C=CC=C1Cl)F
• Peso molecular: 198.6
• Reaxy-Rn: 32699329
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32699329&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Enones Acryloyl compounds Ketones Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene 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

Propiedades químicas y físicas

• Peso molecular: 198.620 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 198.025 Da
• Monoisotopic Mass: 198.025 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1