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(1S,2S)-(+)-2-Benzyloxycyclohexyl isothiocyanate - 97%, high purity , CAS No.737000-89-4
Basic Description
Synonyms
(1S,2S)-(+)-2-BENZYLOXYCYCLOHEXYL ISOTHIOCYANATE | 737000-89-4 | [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene | SCHEMBL14091847 | DTXSID10474516 | MFCD05664047 | BP-12377 | BS-22442 | (1S,2S)-(+)-2-BENZYLOXYCYCLOHEXYLISOTHIOCYANATE
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
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzylethers
Intermediate Tree Nodes
Not available
Direct Parent
Benzylethers
Alternative Parents
Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzylether - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
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
[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene
INCHI
InChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKey
DNRPSBSMXLYTQF-KBPBESRZSA-N
Smiles
C1CCC(C(C1)N=C=S)OCC2=CC=CC=C2
Isomeric SMILES
C1CC[C@@H]([C@H](C1)N=C=S)OCC2=CC=CC=C2
PubChem CID
11863573
Molecular Weight
247.36
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
33-36°C
Molecular Weight
247.360 g/mol
XLogP3
4.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
247.103 Da
Monoisotopic Mass
247.103 Da
Topological Polar Surface Area
53.700 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
269.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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