(3,5-Difluorophenyl)(phenyl)methanone - ≥98% , CAS No.179113-89-4

CAS: 179113-89-4 Cat. No.: D578719 Molecular Weight: 218.2 EC Number: 642-490-4

GRADE & PURITY ≥98%

Synonyms

MFCD00061140 | AKOS009157607 | (3,5-Difluorophenyl)(phenyl)methanone | (3,5-difluorophenyl)-phenylmethanone | DTXSID20341043 | Methanone, (3,5-difluorophenyl)phenyl- | A812428 | PS-7905 | SY227742 | FT-0614597 | SCHEMBL2012795 | (3,5-Difluorophenyl)(pheny

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD00061140 | AKOS009157607 | (3, 5-Difluorophenyl)(phenyl)methanone | (3, 5-difluorophenyl)-phenylmethanone | DTXSID20341043 | Methanone, (3, 5-difluorophenyl)phenyl- | A812428 | PS-7905 | SY227742 | FT-0614597 | SCHEMBL2012795 | (3, 5-Difluorophenyl)(pheny

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190352
• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)F)F
• IUPAC Name: (3,5-difluorophenyl)-phenylmethanone
• InChIKey: PNRLNUIMFIMZLI-UHFFFAOYSA-N
• INCHI: 1S/C13H8F2O/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)F)F
• Molecular Weight: 218.2
• Reaxy-Rn: 7919206
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7919206&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 Fluorobenzenes Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Ketone - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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

• Boil Point(°C): 116-118°/5mm
• Melt Point(°C): 57-59°
• Molecular Weight: 218.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.054 Da
• Monoisotopic Mass: 218.054 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 238.000
• 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