1-(2-Chloro-3-fluorophenyl)ethanone - ≥98% , CAS No.161957-57-9

CAS: 161957-57-9 Cat. No.: C191292 Formule: C₈H₆ClFO Poids moléculaire: 172.58

GRADE & PURITY ≥98%

Synonyms

CL8639 | Ethanone, 1-(2-chloro-3-fluorophenyl)- | 2'-Chloro-3'-fluoroacetophenone | SCHEMBL8242079 | AKOS015995486 | EN300-130299 | 1-(2-Chloro-3-fluorophenyl)ethan-1-one | DTXSID90565734 | 1-(2-Chloro-3-fluorophenyl)ethanone | MFCD13194221 | SB73970 | A8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

CL8639 | Ethanone, 1-(2-chloro-3-fluorophenyl)- | 2'-Chloro-3'-fluoroacetophenone | SCHEMBL8242079 | AKOS015995486 | EN300-130299 | 1-(2-Chloro-3-fluorophenyl)ethan-1-one | DTXSID90565734 | 1-(2-Chloro-3-fluorophenyl)ethanone | MFCD13194221 | SB73970 | A8

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC(=O)C1=C(C(=CC=C1)F)Cl
• IUPAC Name: 1-(2-chloro-3-fluorophenyl)ethanone
• InChIKey: YLXXXDDQBMAZKT-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClFO/c1-5(11)6-3-2-4-7(10)8(6)9/h2-4H,1H3
• Isomères SMILES: CC(=O)C1=C(C(=CC=C1)F)Cl
• Poids moléculaire: 172.58
• Reaxy-Rn: 7127018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7127018&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

• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 161957-57-9, the molecular formula is C8H6ClFO, and the molecular weight is 172.58 g/mol. InChIKey YLXXXDDQBMAZKT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.