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Phenyl isothiocyanate - 99%,for HPLC labeling, high purity , CAS No.103-72-0
Basic Description
Synonyms
Phenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquid | Phenyl thioisocyanate | AI3-09310 | BCP22726 | STL281854 | A800790 | Phenyl sothocyanate | Phenylsenfoel [German] | Phenyl isothiocyanat
Specifications & Purity
for HPLC labeling, ≥99%
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
for HPLC labeling
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 Organopnictogen 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 - Organopnictogen 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
isothiocyanate
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)
Associated Targets(non-human)
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
isothiocyanatobenzene
INCHI
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey
QKFJKGMPGYROCL-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)N=C=S
Isomeric SMILES
C1=CC=C(C=C1)N=C=S
WGK Germany
3
RTECS
NX9275000
UN Number
2927
Packing Group
II
Molecular Weight
135.19
Beilstein
471392
Reaxy-Rn
471392
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471392&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water, soluble in alcohol and ether.
Sensitivity
Moisture Sensitive
Refractive Index
1.64918
Flash Point(°F)
190.4 °F
Flash Point(°C)
87℃
Boil Point(°C)
221°C
Melt Point(°C)
-21°C
Molecular Weight
135.190 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
135.014 Da
Monoisotopic Mass
135.014 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
121.000
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
Citations of This Product
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30 Citations
A2521406