4'-Iodoacetophenone - ≥98% , CAS No.13329-40-3

CAS: 13329-40-3 Cat. No.: I107027 Summenformel: C₈H₇IO Molekulargewicht: 246.05 Beilstein Registry Number: 7(3)989 EG-Nummer: 236-372-8

GRADE & PURITY ≥98%

Synonyms

4-iodophenyl methyl ketone | 1-(4-Iodophenyl)ethan-1-one | NSC 97396 | 4/'-Iodoacetophenone | EINECS 236-372-8 | Fluonex | BCP22400 | Ethanone, 1-(4-iodophenyl)- | InChI=1/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H | perfluorohexanes | 4 inverted exclamation

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

4-iodophenyl methyl ketone | 1-(4-Iodophenyl)ethan-1-one | NSC 97396 | 4/'-Iodoacetophenone | EINECS 236-372-8 | Fluonex | BCP22400 | Ethanone, 1-(4-iodophenyl)- | InChI=1/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H | perfluorohexanes | 4 inverted exclamation

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504754672
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754672
• Kanonisches Lächeln: CC(=O)C1=CC=C(C=C1)I
• IUPAC Name: 1-(4-iodophenyl)ethanone
• InChIKey: JZJWCDQGIPQBAO-UHFFFAOYSA-N
• INCHI: 1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• Isomere SMILES: CC(=O)C1=CC=C(C=C1)I
• WGK Deutschland: 3
• Molekulargewicht: 246.05
• Beilstein: 7(3)989
• Reaxy-Rn: 1857412
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1857412&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Iodobenzenes Aryl iodides Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Iodobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Organic oxide - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Easily soluble in water.
• Empfindlichkeit: Light sensitive.
• Schmelzpunkt (°C): 82-84°C
• Molekulargewicht: 246.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 245.954 Da
• Monoisotopic Mass: 245.954 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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

Referenzen

1. Yanqi Ban, Hui Wang, Zixuan Xiao, Lishui Sun, Qingyan Pan, Yingjie Zhao.  (2023)  Interfacial Synthesis of an Ultrathin Two-Dimensional Polymer Film via [2 + 2] Photocycloaddition.  MOLECULES,  28  (4): (1930).  [PMID:36838919] [10.3390/molecules28041930]