1-oxo-2,3-dihidro-1H-indeno-2-carboxilato de metilo - ≥95% , CAS No.22955-77-7

CAS: 22955-77-7 Cat. No.: M303133 Peso molecular: 190.2

GRADE & PURITY ≥95%

Synonyms

1H-Indene-2-carboxylic acid, 2,3-dihydro-1-oxo-, methyl ester | 2-methoxycarbonyl-1-indanone | Methyl 1-oxo-2-indanecarboxylate | SY025625 | SCHEMBL1000380 | Methyl (1-oxo)indan-2-carboxylate | MFCD00667641 | Methyl 1-Oxoindane-2-carboxylate | methyl 3-ox

Storage

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Specifications

Sinónimos

1H-Indene-2-carboxylic acid, 2, 3-dihydro-1-oxo-, methyl ester | 2-methoxycarbonyl-1-indanone | Methyl 1-oxo-2-indanecarboxylate | SY025625 | SCHEMBL1000380 | Methyl (1-oxo)indan-2-carboxylate | MFCD00667641 | Methyl 1-Oxoindane-2-carboxylate | methyl 3-ox

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, cargado con argón

Enviado en

Hielo húmedo

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504758432
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758432
• Sonrisas canónicas: COC(=O)C1CC2=CC=CC=C2C1=O
• IUPAC Name: methyl 3-oxo-1,2-dihydroindene-2-carboxylate
• InChIKey: YBKCOFSJGXNOKP-UHFFFAOYSA-N
• INCHI: 1S/C11H10O3/c1-14-11(13)9-6-7-4-2-3-5-8(7)10(9)12/h2-5,9H,6H2,1H3
• Isómeros SMILES: COC(=O)C1CC2=CC=CC=C2C1=O
• Peso molecular: 190.2
• Reaxy-Rn: 1961317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1961317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones 1,3-dicarbonyl compounds Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - 1,3-dicarbonyl compound - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone group.
• 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 inflamación (°C): 130°C
• Punto de ebullición (°C): 297.5°C at 760 mmHg
• Peso molecular: 190.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 190.063 Da
• Monoisotopic Mass: 190.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• 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