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2,4,6-Trifluorophenyl isocyanate - tech. 85%, high purity , CAS No.50528-80-8
Basic Description
Synonyms
2,4,6-Trifluorophenyl isocyanate | 50528-80-8 | 1,3,5-trifluoro-2-isocyanatobenzene | 2,4,6-Trifluorophenylisocyanate | C7H2F3NO | MFCD03426028 | Benzene, 1,3,5-trifluoro-2-isocyanato- | SCHEMBL160448 | DTXSID90382524 | XORSGSHLSDFOHP-UHFFFAOYSA-N | AMY14502 | BBL103008 | GEO-02
Specifications & Purity
technical grade, ≥85%
Shipped In
Normal
Grade
technical grade
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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Fluorobenzene - Aryl fluoride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen 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
1,3,5-trifluoro-2-isocyanatobenzene
INCHI
InChI=1S/C7H2F3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKey
XORSGSHLSDFOHP-UHFFFAOYSA-N
Smiles
C1=C(C=C(C(=C1F)N=C=O)F)F
Isomeric SMILES
C1=C(C=C(C(=C1F)N=C=O)F)F
PubChem CID
2783237
Molecular Weight
173.09
Beilstein
6325663
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture Sensitive
Refractive Index
1.476
Molecular Weight
173.090 g/mol
XLogP3
3.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
173.009 Da
Monoisotopic Mass
173.009 Da
Topological Polar Surface Area
29.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
193.000
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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