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4-Cyano-4-(4-fluorophenyl)cyclohexanone - 98%, high purity , CAS No.56326-98-8

COA

Grade & Purity:

≥98%

Cas Number: 56326-98-8
Molecular Weight: 217.2
PubChem CID: 91805

In stock

Item Number

C185235

Grouped product items
SKU	Size	Availability	Price
C185235-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$54.90
C185235-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$166.90
C185235-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$748.90
C185235-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,366.90

Basic Description

Synonyms	56326-98-8 \| 4-Cyano-4-(4-fluorophenyl)cyclohexanone \| 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile \| 1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile \| Cyclohexanecarbonitrile, 1-(4-fluorophenyl)-4-oxo- \| 2K2RPS539D \| DTXSID3057777 \| MFCD00044815 \| EINECS 260-111-7
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Fluorobenzenes
Alternative Parents	Aryl fluorides Cyclic ketones Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fluorobenzene - Aryl fluoride - Aryl halide - Ketone - Cyclic ketone - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene 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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile
INCHI	InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
InChIKey	FNWWTNNFZGBMEM-UHFFFAOYSA-N
Smiles	C1CC(CCC1=O)(C#N)C2=CC=C(C=C2)F
Isomeric SMILES	C1CC(CCC1=O)(C#N)C2=CC=C(C=C2)F
Molecular Weight	217.2
Reaxy-Rn	2115453
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2115453&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	217.240 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	217.09 Da
Monoisotopic Mass	217.09 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	312.000
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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