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Methallyl isothiocyanate - technical, high purity , CAS No.41834-90-6
Basic Description
Specifications & Purity
technical grade
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.
Grade
technical grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Isothiocyanates
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isothiocyanates
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
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
3-isothiocyanato-2-methylprop-1-ene
INCHI
InChI=1S/C5H7NS/c1-5(2)3-6-4-7/h1,3H2,2H3
InChIKey
SFCQVEDGNZVACI-UHFFFAOYSA-N
Smiles
CC(=C)CN=C=S
Isomeric SMILES
CC(=C)CN=C=S
WGK Germany
3
Molecular Weight
113.18
Reaxy-Rn
1098658
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098658&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.524
Boil Point(°C)
69°C/20 mmHg
Molecular Weight
113.180 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
113.03 Da
Monoisotopic Mass
113.03 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
111.000
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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