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4-Cyano-3-fluorophenyl 4-(trans-4-pentylcyclohexyl)benzoate - 97%, high purity , CAS No.92118-84-8
Basic Description
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Depsides and depsidones
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Depsides and depsidones
Alternative Parents
Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Benzonitriles Fluorobenzenes Aryl fluorides Carboxylic acid esters Nitriles Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzonitrile - Benzoyl - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Nitrile - Carbonitrile - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
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
IUPAC Name
(4-cyano-3-fluorophenyl) 4-(4-pentylcyclohexyl)benzoate
INCHI
InChI=1S/C25H28FNO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)29-23-15-14-22(17-27)24(26)16-23/h10-16,18-19H,2-9H2,1H3
InChIKey
JHWDKPIJNPJWBS-UHFFFAOYSA-N
Smiles
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC(=C(C=C3)C#N)F
Isomeric SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC(=C(C=C3)C#N)F
Alternate CAS
92118-84-8
Molecular Weight
393.5
Reaxy-Rn
4769231
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4769231&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
393.500 g/mol
XLogP3
8.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
8
Exact Mass
393.21 Da
Monoisotopic Mass
393.21 Da
Topological Polar Surface Area
50.100 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
554.000
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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E2420159