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(R)-(-)-1-Phenylethyl isothiocyanate - 95%, high purity , CAS No.24277-44-9
Basic Description
Synonyms
(R)-(1-Isothiocyanatoethyl)Benzene | MFCD00135478 | D-a-methylbenzylisothiocyanate | Z1201619239 | (-)-alpha-Methylbenzyl isothiocyanate, for chiral derivatization, >=99.0% | EN300-6769401 | (-)-1-Phenylethyl isothiocyanate | L-alpha-Methylbenzyl isothioc
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504764537
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504764537
IUPAC Name
[(1R)-1-isothiocyanatoethyl]benzene
INCHI
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
InChIKey
QQCJPTVZIZVKEZ-MRVPVSSYSA-N
Smiles
CC(C1=CC=CC=C1)N=C=S
Isomeric SMILES
C[C@H](C1=CC=CC=C1)N=C=S
Molecular Weight
163.24
Reaxy-Rn
2207685
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207685&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
103°C
Boil Point(°C)
126°/16mm
Molecular Weight
163.240 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
163.046 Da
Monoisotopic Mass
163.046 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
155.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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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H2219541