Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Fluorobenzenes
Alternative Parents	Toluenes Aryl fluorides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Toluene - 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
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. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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Lot Number	Certificate Type	Date	Item
H2125078	Certificate of Analysis	Jun 11, 2024	B301281

Chemical and Physical Properties

Boil Point(°C)	102°/20mm
Molecular Weight	167.210 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	167.02 Da
Monoisotopic Mass	167.02 Da
Topological Polar Surface Area	44.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	177.000
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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Reviews

Canonical Smiles	CC1=C(C=CC(=C1)F)N=C=S
IUPAC Name	4-fluoro-1-isothiocyanato-2-methylbenzene
InChIKey	WFIPMZZOAIIOOG-UHFFFAOYSA-N
INCHI	1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
Isomeric SMILES	CC1=C(C=CC(=C1)F)N=C=S
Molecular Weight	167.21
Reaxy-Rn	6288955
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6288955&ln=

4-Fluoro-2-Methylphenyl Isothiocyanate - ≥95% , CAS No.52317-97-2

Specifications