trans-Perfluorodecalin - ≥97% , CAS No.60433-12-7

CAS: 60433-12-7 Cat. No.: T348256 Molecular Weight: 462.08

GRADE & PURITY ≥97%

Synonyms

1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene | (4ar,8ar)-perfluoronaphthalene | Octadecafluorodecali; PP 5; PP 6; Perflunafene; Perfluorodecahydronahthalene | FT-0631927 | 3-05-00-00249 (Beilstein Handbook Reference) | CAS-306-94-5 | Oc

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1, 1, 2, 2, 3, 3, 4, 4, 4a, 5, 5, 6, 6, 7, 7, 8, 8, 8a-octadecafluoronaphthalene | (4ar, 8ar)-perfluoronaphthalene | Octadecafluorodecali; PP 5; PP 6; Perflunafene; Perfluorodecahydronahthalene | FT-0631927 | 3-05-00-00249 (Beilstein Handbook Reference) | CAS-306-94-5 | Oc

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F
• IUPAC Name: 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphthalene
• InChIKey: UWEYRJFJVCLAGH-UHFFFAOYSA-N
• INCHI: 1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16
• Isomeric SMILES: C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 462.08

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

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Boil Point(°C): 140-142° C
• Melt Point(°C): 21-23° C
• Molecular Weight: 462.080 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 0
• Exact Mass: 461.971 Da
• Monoisotopic Mass: 461.971 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 587.000
• 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. Yijun Li, Xinyu Wen, Min Nie, Qi Wang.  (2017)  Toward Subtle Manipulation of Fine Dendritic β-Nucleating Agent in Polypropylene.  ACS Omega,      [PMID:31457299] [10.1021/acsomega.7b01036]