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4-Isothiocyanatophenyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate - liquid crystal (nematic), 99%, high purity , CAS No.121235-90-3
Basic Description
Synonyms
4-ISOTHIOCYANATOPHENYL 4-PENTYLBICYCLO | (4-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate | DTXSID60401933 | 4-Pentyl-bicyclo[2.2.2]octane-1-carboxylic acid 4-isothiocyanato-phenyl ester | ST50997691 | AKOS024365014 | SCHEMBL12272951 |
Specifications & Purity
≥99%, liquid crystal (nematic)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol esters
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol esters
Alternative Parents
Phenoxy compounds Isothiocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Carboxylic acid ester - Isothiocyanate - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
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-isothiocyanatophenyl) 4-pentylbicyclo[2.2.2]octane-1-carboxylate
INCHI
InChI=1S/C21H27NO2S/c1-2-3-4-9-20-10-13-21(14-11-20,15-12-20)19(23)24-18-7-5-17(6-8-18)22-16-25/h5-8H,2-4,9-15H2,1H3
InChIKey
BXZVNXOHCXCVAG-UHFFFAOYSA-N
Smiles
CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S
Isomeric SMILES
CCCCCC12CCC(CC1)(CC2)C(=O)OC3=CC=C(C=C3)N=C=S
Molecular Weight
357.51
Reaxy-Rn
4765244
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4765244&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Melt Point(°C)
73-113.5℃ (lit.)
Molecular Weight
357.500 g/mol
XLogP3
7.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
8
Exact Mass
357.176 Da
Monoisotopic Mass
357.176 Da
Topological Polar Surface Area
70.800 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
493.000
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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