4-Fluorobenzophenone - ≥99% , CAS No.345-83-5

CAS: 345-83-5 Cat. No.: F156636 Molecular Weight: 200.21 Beilstein Registry Number: 7(1)226 EC Number: 206-463-7

GRADE & PURITY ≥99%

Synonyms

BRD-K22255991-001-01-8 | Methanone, (4-fluorophenyl)phenyl- | p-Fluorbenzophenon | EN300-19553 | p-Fluorophenyl phenyl ketone | NSC88321 | NSC-88321 | EINECS 206-463-7 | F0161 | AS-10881 | NSC 88321 | (4-Fluorophenyl)(phenyl)methanone | SY048330 | p-Fluor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BRD-K22255991-001-01-8 | Methanone, (4-fluorophenyl)phenyl- | p-Fluorbenzophenon | EN300-19553 | p-Fluorophenyl phenyl ketone | NSC88321 | NSC-88321 | EINECS 206-463-7 | F0161 | AS-10881 | NSC 88321 | (4-Fluorophenyl)(phenyl)methanone | SY048330 | p-Fluor

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488183981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183981
• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)F
• IUPAC Name: (4-fluorophenyl)-phenylmethanone
• InChIKey: OGTSHGYHILFRHD-UHFFFAOYSA-N
• INCHI: 1S/C13H9FO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)F
• WGK Germany: 3
• Molecular Weight: 200.21
• Beilstein: 7(1)226
• Reaxy-Rn: 1869800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869800&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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 161°C/13mmHg(lit.)
• Melt Point(°C): 49 °C
• Molecular Weight: 200.210 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 200.064 Da
• Monoisotopic Mass: 200.064 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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

References

1. Tao Wang, Xiaoge Su, Xuepeng Zhang, Wenhuan Huang, Linkun Huang, Xingyuan Zhang, Xiang Sun, Yi Luo, Guoqing Zhang.  (2019)  A combinatory approach towards the design of organic polymer luminescent materials.  Journal of Materials Chemistry C,  7  (32): (9917-9925).  [PMID:] [10.1039/C9TC02266J]