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3-METHYLBENZYL THIOCYANATE , CAS No.3696-66-0
Discover 3-METHYLBENZYL THIOCYANATE by Aladdin Scientific in for only $410.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3-Methylbenzyl isothiocyanate | 3696-66-0 | 1-(Isothiocyanatomethyl)-3-methylbenzene | Benzene, 1-(isothiocyanatomethyl)-3-methyl- | Benzene,1-(isothiocyanatomethyl)-3-methyl- | SCHEMBL2341886 | DTXSID20190457 | NUXFAFWRXGFTQJ-UHFFFAOYSA-N | GEO-02500 | MFCD00060410 | AKOS01
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Toluenes
Intermediate Tree Nodes
Not available
Direct Parent
Toluenes
Alternative Parents
Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Toluene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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
1-(isothiocyanatomethyl)-3-methylbenzene
INCHI
InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
InChIKey
NUXFAFWRXGFTQJ-UHFFFAOYSA-N
Smiles
CC1=CC(=CC=C1)CN=C=S
Isomeric SMILES
CC1=CC(=CC=C1)CN=C=S
Molecular Weight
163.243
Reaxy-Rn
2082567
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082567&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
163.240 g/mol
XLogP3
3.800
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
161.000
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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