Fluorobenzene - analytical standard , CAS No.462-06-6

CAS: 462-06-6 Cat. No.: F107100 Molecular Weight: 96.1 Beilstein Registry Number: 1236623 EC Number: 207-321-7

GRADE & PURITY Analytical standard

Synonyms

A827008 | 4-fluorobenzene | p-fluorobenzene | Tox21_201054 | Fluobenzene | Fluorobenzene 2000 microg/mL in Methanol | J-521369 | C6H5F | CHEBI:5115 | FT-0626473 | Fluorobenzenes | AI3-28560 | NCGC00091679-01 | Phenyl fluoride | Benzene, fluoro- | fluorany

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

A827008 | 4-fluorobenzene | p-fluorobenzene | Tox21_201054 | Fluobenzene | Fluorobenzene 2000 microg/mL in Methanol | J-521369 | C6H5F | CHEBI:5115 | FT-0626473 | Fluorobenzenes | AI3-28560 | NCGC00091679-01 | Phenyl fluoride | Benzene, fluoro- | fluorany

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)F
• IUPAC Name: fluorobenzene
• InChIKey: PYLWMHQQBFSUBP-UHFFFAOYSA-N
• INCHI: 1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)F
• WGK Germany: 1
• UN Number: 2387
• Packing Group: II
• Molecular Weight: 96.1
• Beilstein: 1236623
• Reaxy-Rn: 1236623
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236623&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• External Descriptors: a small molecule

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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, miscible with alcohols and ether
• Refractive Index: 1.4684
• Flash Point(°C): -12.78℃
• Boil Point(°C): 85.2°C
• Melt Point(°C): -41.2°C
• Molecular Weight: 96.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 96.0375 Da
• Monoisotopic Mass: 96.0375 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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

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