Methyl 2-phenylethanecarboximidate hydrochloride - ≥95% , CAS No.39496-45-2

CAS: 39496-45-2 Cat. No.: M1041836 Fórmula: C₉H₁₂ClNO Peso molecular: 185.650 Número CE: 868-143-9

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

COC(=N)CC1=CC=CC=C1.Cl

IUPAC Name

methyl 2-phenylethanimidate;hydrochloride

InChIKey

HYOCTNKCUZZJIH-UHFFFAOYSA-N

INCHI

1S/C9H11NO.ClH/c1-11-9(10)7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3;1H

Peso molecular

185.650

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Imidoesters Organooxygen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Imido ester - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propriedades químicas e físicas

• Peso molecular: 185.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 185.061 Da
• Monoisotopic Mass: 185.061 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 128.000
• 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: 2

XLogP3