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

CAS: 24698-77-9 Cat. No.: E690984 분자식: C₁₂H₁₄O₃ 분자량: 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

동의어

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

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

제품 특성

ALogP

2.6

이름과 식별자

정식 스마일

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

이성체 SMILES

CCOC(=O)C1CCC2=CC=CC=C2O1

PubChem CID

12909094

분자량

206.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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