2'-Chloro-4'-fluoroacetophenone - ≥97%(GC) , CAS No.700-35-6

CAS: 700-35-6 Cat. No.: C133992 Formule: C₈H₆ClFO Poids moléculaire: 172.58 Numéro CE: 615-053-0

QUALITÉ & PURETÉ ≥97%(GC)

Synonyms

Ethanone, 1-(2-chloro-4-fluorophenyl)- | J-508734 | 2'-Chloro-4'-fluoroacetophenone99 | AKOS001160394 | FT-0611756 | DTXSID70371411 | Z107334162 | AM62518 | DS-1752 | PS-8657 | EN300-14853 | A19698 | CSEMGLVHVZRXQF-UHFFFAOYSA-N | 2 inverted exclamation ma

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

Ethanone, 1-(2-chloro-4-fluorophenyl)- | J-508734 | 2'-Chloro-4'-fluoroacetophenone99 | AKOS001160394 | FT-0611756 | DTXSID70371411 | Z107334162 | AM62518 | DS-1752 | PS-8657 | EN300-14853 | A19698 | CSEMGLVHVZRXQF-UHFFFAOYSA-N | 2 inverted exclamation ma

Spécifications et pureté

≥97%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%(GC)

Noms et identifiants

Pubchem Sid

488192814

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192814

Sourires canoniques

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

IUPAC Name

1-(2-chloro-4-fluorophenyl)ethanone

InChIKey

CSEMGLVHVZRXQF-UHFFFAOYSA-N

INCHI

1S/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3

Isomères SMILES

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

Poids moléculaire

172.58

Reaxy-Rn

2249796

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2249796&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Organochloride - 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.53
• Point d'éclair (°C): 77 °C
• Point d'ébullition (°C): 110 °C
• Poids moléculaire: 172.580 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.009 Da
• Monoisotopic Mass: 172.009 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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