Ethyl 2-naphthoate - ≥98% , CAS No.3007-91-8

CAS: 3007-91-8 Cat. No.: E169386 Fórmula: C₁₃H₁₂O₂ Peso molecular: 200.23 Número CE: 221-119-6

GRAU & PUREZA ≥98%

Synonyms

Ethyl 2-naphthoate | 2-Naphthalenecarboxylic acid, ethyl ester | AI3 11104 | naphthalene-2-carboxylic acid ethyl ester | NSC 171216 | DTXSID10184143 | Ethyl beta-naphthoate | 2-naphthyl carboxylic acid ethyl ester | EINECS 221-119-6 | ETHYL 2-NAPHTHALENEC

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

Ethyl 2-naphthoate | 2-Naphthalenecarboxylic acid, ethyl ester | AI3 11104 | naphthalene-2-carboxylic acid ethyl ester | NSC 171216 | DTXSID10184143 | Ethyl beta-naphthoate | 2-naphthyl carboxylic acid ethyl ester | EINECS 221-119-6 | ETHYL 2-NAPHTHALENEC

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C1=CC2=CC=CC=C2C=C1

IUPAC Name

ethyl naphthalene-2-carboxylate

InChIKey

HQKSINSCHCDMLS-UHFFFAOYSA-N

INCHI

1S/C13H12O2/c1-2-15-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

SMILES isoméricas

CCOC(=O)C1=CC2=CC=CC=C2C=C1

Peso molecular

200.23

Reaxy-Rn

1952133

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1952133&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 200.230 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 200.084 Da
• Monoisotopic Mass: 200.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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