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5-Fluoro-2-methylphenyl isocyanate - 98%, high purity , CAS No.67191-93-9
Discover 5-Fluoro-2-methylphenyl isocyanate by Aladdin Scientific in 98% for only $106.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
4-fluoro-2-isocyanato-1-methylbenzene | 4-fluoro-2-isocyanato-1-methyl-benzene | DS77UTC4UG | 2-methyl-5-fluorophenyl isocyanate | DTXSID90217448 | SY109889 | 5-Fluoro-2-methylphenyl isocyanate | 5-Fluoro-2-methylphenyl isocyanate, 98% | A835655 | Benzene
Specifications & Purity
≥98%
Shipped In
Normal
Taxonomic Classification
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 Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Fluorobenzene - Toluene - Aryl fluoride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic 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
4-fluoro-2-isocyanato-1-methylbenzene
INCHI
InChI=1S/C8H6FNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
InChIKey
KRAMFLATTKXGOW-UHFFFAOYSA-N
Smiles
CC1=C(C=C(C=C1)F)N=C=O
Isomeric SMILES
CC1=C(C=C(C=C1)F)N=C=O
WGK Germany
3
PubChem CID
2734879
Molecular Weight
151.14
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
156.2 °F
Flash Point(°C)
69 °C
Molecular Weight
151.140 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
151.043 Da
Monoisotopic Mass
151.043 Da
Topological Polar Surface Area
29.400 Ų
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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