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3-(Trifluoromethyl)cyclohexanol, mixture of cis/trans isomers , CAS No.454-63-7

COA

Cas Number: 454-63-7
Molecular Weight: 168.16
PubChem CID: 2777487

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Item Number

T170436

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SKU	Size	Availability	Price	Qty
T170436-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$100.90

Basic Description

Synonyms	3-(trifluoromethyl)cyclohexanol \| 454-63-7 \| 3-(trifluoromethyl)cyclohexan-1-ol \| MFCD00102143 \| 3-trifluoromethyl-cyclohexanol \| Cyclohexanol, 3-(trifluoromethyl)- \| SCHEMBL4014248 \| DTXSID20380533 \| WGZGFRDYYXKLRB-UHFFFAOYSA-N \| BBL103728 \| STL557538 \| ZB1694 \| AKOS005063406 \| S
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Alcohols and polyols
      - Level5 Secondary alcohols
        Level6 Cyclohexanols

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Secondary alcohols
Direct Parent	Cyclohexanols
Alternative Parents	Cyclic alcohols and derivatives Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
External Descriptors	Not available
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

Names and Identifiers

IUPAC Name	3-(trifluoromethyl)cyclohexan-1-ol
INCHI	InChI=1S/C7H11F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h5-6,11H,1-4H2
InChIKey	WGZGFRDYYXKLRB-UHFFFAOYSA-N
Smiles	C1CC(CC(C1)O)C(F)(F)F
Isomeric SMILES	C1CC(CC(C1)O)C(F)(F)F
PubChem CID	2777487
Molecular Weight	168.16

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	168.160 g/mol
XLogP3	2.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	168.076 Da
Monoisotopic Mass	168.076 Da
Topological Polar Surface Area	20.200 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	132.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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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