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1,4-Butane diisothiocyanate - 97%, high purity , CAS No.4430-51-7
Basic Description
Synonyms
1,4-Diisothiocyanatobutane # | 1,4-Butane diisothiocyanate | 1,4-Butane diisothiocyanate, 97% | AKOS005257591 | GEO-00603 | 1,4-Diisothiocyanatobutane | RRSISCMPUAGVJN-UHFFFAOYSA-N | tetramethylene diisothiocyanate | DTXSID70196121 | A826538 | SCHEMBL4840
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1,4-diisothiocyanatobutane
INCHI
InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
InChIKey
RRSISCMPUAGVJN-UHFFFAOYSA-N
Smiles
C(CCN=C=S)CN=C=S
Isomeric SMILES
C(CCN=C=S)CN=C=S
Molecular Weight
172.27
Reaxy-Rn
1757138
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1757138&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Boil Point(°C)
170°/11mm
Melt Point(°C)
29-33℃
Molecular Weight
172.300 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
172.013 Da
Monoisotopic Mass
172.013 Da
Topological Polar Surface Area
88.900 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
147.000
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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A2409210