(3-(2-Chlorophenyl)isoxazol-5-yl)methanol - ≥95% , CAS No.438565-33-4

CAS: 438565-33-4 Cat. No.: C480489 Molecular Weight: 209.63

GRADE & PURITY ≥95%

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

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504760495
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760495
• Canonical Smiles: C1=CC=C(C(=C1)C2=NOC(=C2)CO)Cl
• IUPAC Name: [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanol
• InChIKey: SSRHWYXRRHPGRM-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-5,13H,6H2
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• 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.

DOI: 10.1186/s13321-016-0174-y

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