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2-Fluorophenethyl isocyanate - 95%, high purity , CAS No.480439-39-2
Basic Description
Synonyms
2-Fluorophenethyl isocyanate | 480439-39-2 | 1-fluoro-2-(2-isocyanatoethyl)benzene | 2-fluorophenethylisocyanate | SCHEMBL1847577 | DTXSID10404595 | 2-Fluorophenethyl isocyanate, 97% | MFCD04039911 | AKOS010078906 | AS-59623 | EN300-272510
Specifications & Purity
≥95%
Storage Temp
Argon charged
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
Aryl fluorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Fluorobenzene - Aryl fluoride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - 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
Pubchem Sid
504763073
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763073
IUPAC Name
1-fluoro-2-(2-isocyanatoethyl)benzene
INCHI
InChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2
InChIKey
CWAAEUQHLYIEBC-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)CCN=C=O)F
Isomeric SMILES
C1=CC=C(C(=C1)CCN=C=O)F
WGK Germany
3
Molecular Weight
165.16
Reaxy-Rn
19966298
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19966298&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive
Melt Point(°C)
212-213 °C
Molecular Weight
165.160 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
165.059 Da
Monoisotopic Mass
165.059 Da
Topological Polar Surface Area
29.400 Ų
Heavy Atom Count
12
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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J2009298