Ethyl 4-oxazolecarboxylate - ≥97% , CAS No.23012-14-8

CAS: 23012-14-8 Cat. No.: E102774 Summenformel: C₆H₇NO₃ Molekulargewicht: 141.12 Beilstein Registry Number: 27(5)15,15 EG-Nummer: 639-360-4

GRADE & PURITY ≥97%

Synonyms

PB21846 | W-206800 | AKOS015843421 | A4879 | SCHEMBL554720 | EN300-67790 | Ethyl oxazole-4-carboxylate | UBESIXFCSFYQNK-UHFFFAOYSA-N | Ethyl1 pound not3-oxazole-4-carboxylate | Ethyl1,3-oxazole-4-carboxylate | F8889-4476 | 4-carbethoxyoxazole | OXAZOLE-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

PB21846 | W-206800 | AKOS015843421 | A4879 | SCHEMBL554720 | EN300-67790 | Ethyl oxazole-4-carboxylate | UBESIXFCSFYQNK-UHFFFAOYSA-N | Ethyl1 pound not3-oxazole-4-carboxylate | Ethyl1,3-oxazole-4-carboxylate | F8889-4476 | 4-carbethoxyoxazole | OXAZOLE-4-

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504761729

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504761729

Kanonisches Lächeln

CCOC(=O)C1=COC=N1

IUPAC Name

ethyl 1,3-oxazole-4-carboxylate

InChIKey

UBESIXFCSFYQNK-UHFFFAOYSA-N

INCHI

1S/C6H7NO3/c1-2-10-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3

Isomere SMILES

CCOC(=O)C1=COC=N1

WGK Deutschland

3

Molekulargewicht

141.12

Beilstein

27(5)15,15

Reaxy-Rn

115769

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115769&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Oxazole - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as oxazoles. These are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air Sensitive,Heat Sensitive
• Brechungsindex: 1.467
• Siedepunkt (°C): 101 °C/14 mmHg
• Schmelzpunkt (°C): 48°C
• Molekulargewicht: 141.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• 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: 126.000
• 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