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3-(3-Fluorophenyl)-isoxazole-5-carbaldehyde - 97%, high purity , CAS No.885273-52-9
Basic Description
Synonyms
885273-52-9 | 3-(3-Fluorophenyl)isoxazole-5-carbaldehyde | 3-(3-FLUORO-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE | 3-(3-FLUOROPHENYL)-1,2-OXAZOLE-5-CARBALDEHYDE | 3-(3-fluorophenyl)-isoxazole-5-carbaldehyde | SCHEMBL20507167 | DTXSID50676411 | MFCD06738504 | AKOS006230333 | AB27258
Specifications & Purity
≥97%
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-aldehydes Aryl fluorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Fluorobenzene - Aryl-aldehyde - Aryl fluoride - Aryl halide - Azole - Isoxazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Aldehyde - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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
3-(3-fluorophenyl)-1,2-oxazole-5-carbaldehyde
INCHI
InChI=1S/C10H6FNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)14-12-10/h1-6H
InChIKey
FMVCEZDURIQSCF-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)F)C2=NOC(=C2)C=O
Isomeric SMILES
C1=CC(=CC(=C1)F)C2=NOC(=C2)C=O
Molecular Weight
191.2
Reaxy-Rn
23946352
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23946352&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
191.160 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
191.038 Da
Monoisotopic Mass
191.038 Da
Topological Polar Surface Area
43.100 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
212.000
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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