(2-Chloro-5-iodophenyl)(4-fluorophenyl)methanone - ≥98% , CAS No.915095-86-2

CAS: 915095-86-2 Cat. No.: C195817 Formula: C₁₃H₇ClFIO Molecular Weight: 360.55 EC Number: 619-596-4

GRADE & PURITY ≥98%

Synonyms

SCHEMBL2638961 | DTXSID301045098 | AKOS024464565 | DJ5QSH47AL | EC 619-596-4 | BCP12333 | KNYGUQLVFSPVRI-UHFFFAOYSA-N | (2-Chloro-5-iodo-phenyl)-(4-fluoro-phenyl)-methanone | (2-chloro-5-iodophenyl)-(4-fluorophenyl)methanone | (2-Chloro-5-iodophenyl)(4-fl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL2638961 | DTXSID301045098 | AKOS024464565 | DJ5QSH47AL | EC 619-596-4 | BCP12333 | KNYGUQLVFSPVRI-UHFFFAOYSA-N | (2-Chloro-5-iodo-phenyl)-(4-fluoro-phenyl)-methanone | (2-chloro-5-iodophenyl)-(4-fluorophenyl)methanone | (2-Chloro-5-iodophenyl)(4-fl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199004
• Canonical Smiles: C1=CC(=CC=C1C(=O)C2=C(C=CC(=C2)I)Cl)F
• IUPAC Name: (2-chloro-5-iodophenyl)-(4-fluorophenyl)methanone
• InChIKey: KNYGUQLVFSPVRI-UHFFFAOYSA-N
• INCHI: 1S/C13H7ClFIO/c14-12-6-5-10(16)7-11(12)13(17)8-1-3-9(15)4-2-8/h1-7H
• Isomeric SMILES: C1=CC(=CC=C1C(=O)C2=C(C=CC(=C2)I)Cl)F
• Molecular Weight: 360.55
• Reaxy-Rn: 15018595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15018595&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Iodobenzenes Fluorobenzenes Chlorobenzenes Aryl iodides Aryl fluorides Aryl chlorides Vinylogous halides Organoiodides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Iodobenzene - Aryl fluoride - Aryl halide - Aryl iodide - Aryl chloride - Vinylogous halide - Ketone - Organoiodide - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 360.550 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 359.921 Da
• Monoisotopic Mass: 359.921 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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