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1,4-Bis(trifluoromethyl)cyclohexane (cis- and trans- mixture) - 98%, high purity , CAS No.433-18-1
Basic Description
Synonyms
DTXSID401293262 | MFCD29066795 | B5646 | YQBZQARTKCPGBH-UHFFFAOYSA-N | T70917 | SCHEMBL1035408 | 1,4-bis(trifluoromethyl)cyclohexane
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organohalogen compounds
Class
Organofluorides
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Organofluorides
Alternative Parents
Hydrofluorocarbons Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic 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
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.
Names and Identifiers
Pubchem Sid
504767787
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767787
IUPAC Name
1,4-bis(trifluoromethyl)cyclohexane
INCHI
InChI=1S/C8H10F6/c9-7(10,11)5-1-2-6(4-3-5)8(12,13)14/h5-6H,1-4H2
InChIKey
YQBZQARTKCPGBH-UHFFFAOYSA-N
Smiles
C1CC(CCC1C(F)(F)F)C(F)(F)F
Isomeric SMILES
C1CC(CCC1C(F)(F)F)C(F)(F)F
UN Number
1993
Packing Group
III
Molecular Weight
220.16
Reaxy-Rn
3240204
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3240204&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.36
Flash Point(°C)
27 °C
Boil Point(°C)
140 °C
Melt Point(°C)
-40 °C
Molecular Weight
220.150 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
0
Exact Mass
220.069 Da
Monoisotopic Mass
220.069 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
161.000
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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C2508181