Decafluorobiphenyl - analytical standard , CAS No.434-90-2

CAS: 434-90-2 Cat. No.: D120050 Molecular Weight: 334.11 Beilstein Registry Number: 1916978 EC Number: 207-107-3

GRADE & PURITY Analytical standard

Synonyms

Biphenyl, decafluoro- | FS-3868 | 1,1'-Biphenyl, 2,2',3,3',4,4',5,5',6,6'-decafluoro- | Perfluorodiphenyl | MFCD00000292 | 1,1'-Biphenyl,decafluoro- | EINECS 207-107-3 | AM82983 | NSC97070 | NSC-97070 | Decafluorobiphenyl 2000 microg/mL in Methyl-tert-but

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Biphenyl, decafluoro- | FS-3868 | 1, 1'-Biphenyl, 2, 2', 3, 3', 4, 4', 5, 5', 6, 6'-decafluoro- | Perfluorodiphenyl | MFCD00000292 | 1, 1'-Biphenyl, decafluoro- | EINECS 207-107-3 | AM82983 | NSC97070 | NSC-97070 | Decafluorobiphenyl 2000 microg/mL in Methyl-tert-but

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)F)F)F)C2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene
• InChIKey: ONUFSRWQCKNVSL-UHFFFAOYSA-N
• INCHI: 1S/C12F10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C2=C(C(=C(C(=C2F)F)F)F)F
• WGK Germany: 3
• Molecular Weight: 334.11
• Beilstein: 1916978
• Reaxy-Rn: 1916978
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1916978&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Fluorobenzenes Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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): 206°C
• Melt Point(°C): 66-70°C
• Molecular Weight: 334.110 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 1
• Exact Mass: 333.984 Da
• Monoisotopic Mass: 333.984 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 326.000
• 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

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