Methyl 5-methylisoxazole-3-carboxylate - ≥98% , CAS No.19788-35-3

CAS: 19788-35-3 Cat. No.: M106702 Peso molecular: 141.12 Número EC: 243-311-9

GRADE & PURITY ≥98%

Synonyms

BCP32346 | UNII-WKN4V23WWZ | A813946 | FT-0628849 | (5E)-5-(PHENYLMETHYLIDENE)-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE | AM85653 | EN300-15450 | F0001-0704 | FT-0647821 | Methyl 5-methyl-3-isoxazolecarboxylate # | SY011581 | (E)-3-(3-nitrophenyl)acrylic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BCP32346 | UNII-WKN4V23WWZ | A813946 | FT-0628849 | (5E)-5-(PHENYLMETHYLIDENE)-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE | AM85653 | EN300-15450 | F0001-0704 | FT-0647821 | Methyl 5-methyl-3-isoxazolecarboxylate # | SY011581 | (E)-3-(3-nitrophenyl)acrylic acid |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186482
• Sonrisas canónicas: CC1=CC(=NO1)C(=O)OC
• IUPAC Name: methyl 5-methyl-1,2-oxazole-3-carboxylate
• InChIKey: MVHHQOCEOUNTID-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3
• Isómeros SMILES: CC1=CC(=NO1)C(=O)OC
• Peso molecular: 141.12
• Reaxy-Rn: 115704
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Methyl esters Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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 ebullición (°C): 125°C
• Punto de fusión (°C): 90-92°C
• Peso molecular: 141.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 141.043 Da
• Monoisotopic Mass: 141.043 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 137.000
• 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