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2,5-Difluorophenyl isothiocyanate - ≥95%, high purity , CAS No.206559-57-1
Basic Description
Synonyms
2,5-Difluorophenyl isothiocyanate | 206559-57-1 | 1,4-Difluoro-2-isothiocyanatobenzene | Benzene, 1,4-difluoro-2-isothiocyanato- | 2,5-difluorophenylisothiocyanate | MFCD00041046 | SCHEMBL1457805 | DTXSID60344659 | QVIDXDRFMDPVLA-UHFFFAOYSA-N | Benzonitrile, 3-ethoxy-4-hyd
Specifications & Purity
≥95%
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.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Fluorobenzenes
Alternative Parents
Aryl fluorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Fluorobenzene - Aryl halide - Aryl fluoride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
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
1,4-difluoro-2-isothiocyanatobenzene
INCHI
InChI=1S/C7H3F2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
InChIKey
QVIDXDRFMDPVLA-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1F)N=C=S)F
Isomeric SMILES
C1=CC(=C(C=C1F)N=C=S)F
WGK Germany
3
Molecular Weight
171.17
Beilstein
6919911
Reaxy-Rn
6919911
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919911&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive；heat sensitive
Refractive Index
1.602(lit.)
Flash Point(°F)
197.6 °F
Flash Point(°C)
92 °C
Boil Point(°C)
205 °C(lit.)
Molecular Weight
171.170 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
170.995 Da
Monoisotopic Mass
170.995 Da
Topological Polar Surface Area
44.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
179.000
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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H2028093