Ethyl Chroman-2-Carboxylate - ≥95% , CAS No.24698-77-9

CAS: 24698-77-9 Cat. No.: E690984 Summenformel: C₁₂H₁₄O₃ Molekulargewicht: 206.24 PubChem CID: 12909094

GRADE & PURITY ≥95%

Synonyms

2-Chromancarboxylic acid ethyl ester | 2-Ethoxycarbonylchroman | Ethyl 2-chromancarboxylate | ethyl 3,4-dihydro-2H-1-benzopyran-2-carboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

2-Chromancarboxylic acid ethyl ester | 2-Ethoxycarbonylchroman | Ethyl 2-chromancarboxylate | ethyl 3,4-dihydro-2H-1-benzopyran-2-carboxylate

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Produkteigenschaften

• ALogP: 2.6

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1CCC2=CC=CC=C2O1
• IUPAC Name: ethyl 3,4-dihydro-2H-chromene-2-carboxylate
• InChIKey: PSOZUQKKUGXCEN-UHFFFAOYSA-N
• INCHI: 1S/C12H14O3/c1-2-14-12(13)11-8-7-9-5-3-4-6-10(9)15-11/h3-6,11H,2,7-8H2,1H3
• Isomere SMILES: CCOC(=O)C1CCC2=CC=CC=C2O1
• PubChem CID: 12909094
• Molekulargewicht: 206.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Alkyl aryl ethers Benzenoids Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Alkyl aryl ether - Benzenoid - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

• Molekulargewicht: 206.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1