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

CAS: 438565-33-4 Cat. No.: C480489 Peso molecular: 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

Sinónimos

(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

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504760495
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760495
• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC=C(C(=C1)C2=NOC(=C2)CO)Cl
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 73-76°
• Peso molecular: 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