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(3-(2-Chlorophenyl)isoxazol-5-yl)methanol - 95%, high purity , CAS No.438565-33-4
Basic Description
Synonyms
(3-(2-Chlorophenyl)isoxazol-5-yl)methanol, AldrichCPR | J-501071 | [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanol | DTXSID40363000 | FT-0680010 | SR-01000308070-1 | 3-(2-Chlorophenyl)-5-(hydroxymethyl)isoxazole | HMS1368M14 | [3-(2-chloro-phenyl)-isoxazol-5
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Chlorobenzenes
Alternative Parents
Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Chlorobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Organoheterocyclic compound - Azacycle - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
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
504760495
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504760495
IUPAC Name
[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanol
INCHI
InChI=1S/C10H8ClNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-5,13H,6H2
InChIKey
SSRHWYXRRHPGRM-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)C2=NOC(=C2)CO)Cl
Isomeric SMILES
C1=CC=C(C(=C1)C2=NOC(=C2)CO)Cl
Molecular Weight
209.63
Reaxy-Rn
9046921
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9046921&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
73-76°
Molecular Weight
209.630 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
209.024 Da
Monoisotopic Mass
209.024 Da
Topological Polar Surface Area
46.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
191.000
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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