Perfluoroadamantane/Perfluoro(1-methyladamantane) - Mixture of Perfluoroadamantane adn Perfluoro(1-methyladamantane) , CAS No.69064-33-1

CAS: 69064-33-1 Cat. No.: P355101 Molecular Weight: x(474.09)+y(424.08) Beilstein Registry Number: 4573810 PubChem CID: 64478

GRADE & PURITY Mixture of Perfluoroadamantane adn Perfluoro(1-methyladamantane)

Synonyms

Hexadecafluorotricyclo[3.3.1.13,7]decane | hexadecafluoroadamantane | F-adamantane | CHEBI:39002 | DTXSID5073612 | FRZFEPXEUZSBLA-UHFFFAOYSA-N | Tricyclo[3.3.1.13,7]decane,1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluoro- | Tricyclo(3.3.1.1(3,7))decane, h

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Perfluoroadamantane/Perfluoro(1-methyladamantane) is a mixture of Perfluoroadamantane (CAS 69064-33-1) and Perfluoro(1-methyladamantane) (CAS 60096-00-6).

Specifications

Synonyms

Hexadecafluorotricyclo[3.3.1.13, 7]decane | hexadecafluoroadamantane | F-adamantane | CHEBI:39002 | DTXSID5073612 | FRZFEPXEUZSBLA-UHFFFAOYSA-N | Tricyclo[3.3.1.13, 7]decane, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10-hexadecafluoro- | Tricyclo(3.3.1.1(3, 7))decane, h

Specifications & Purity

Mixture of Perfluoroadamantane adn Perfluoro(1-methyladamantane)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Pubchem Sid: 488183631
• Canonical Smiles: C12(C(C3(C(C(C1(F)F)(C(C(C2(F)F)(C3(F)F)F)(F)F)F)(F)F)F)(F)F)F
• IUPAC Name: 1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluoroadamantane
• InChIKey: FRZFEPXEUZSBLA-UHFFFAOYSA-N
• INCHI: 1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24
• Isomeric SMILES: C12(C(C3(C(C(C1(F)F)(C(C(C2(F)F)(C3(F)F)F)(F)F)F)(F)F)F)(F)F)F
• PubChem CID: 64478
• Molecular Weight: x(474.09)+y(424.08)
• Beilstein: 4573810

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organofluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organofluorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organofluorides
• Alternative Parents: Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom.
• External Descriptors: fluorocarbon

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

• Refractive Index: n20D1.32 (Predicted)
• Boil Point(°C): 126.13° C at 760 mmHg (Predicted)
• Melt Point(°C): -0.95° C (Predicted)
• Molecular Weight: 424.080 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 0
• Exact Mass: 423.974 Da
• Monoisotopic Mass: 423.974 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 490.000
• 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