Methyl 5-hydroxy-1-naphthoate - ≥98% , CAS No.91307-40-3

CAS: 91307-40-3 Cat. No.: M195791 Fórmula: C₁₂H₁₀O₃ Peso molecular: 202.21

GRADE & PURITY ≥98%

Synonyms

METHYL 5-HYDROXY-1-NAPHTHOATE | METHYL 5-NAPHTHOL-1-CARBOXYLATE | SCHEMBL9300933 | 1-Naphthalenecarboxylicacid, 5-hydroxy-, methyl ester | METHYL 5-HYDROXYNAPHTHALENE-1-CARBOXYLATE | DTXSID50597990 | SY107714 | DS-17529 | FT-0693568 | PB12501 | AKOS015919

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

METHYL 5-HYDROXY-1-NAPHTHOATE | METHYL 5-NAPHTHOL-1-CARBOXYLATE | SCHEMBL9300933 | 1-Naphthalenecarboxylicacid, 5-hydroxy-, methyl ester | METHYL 5-HYDROXYNAPHTHALENE-1-CARBOXYLATE | DTXSID50597990 | SY107714 | DS-17529 | FT-0693568 | PB12501 | AKOS015919

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

COC(=O)C1=CC=CC2=C1C=CC=C2O

IUPAC Name

methyl 5-hydroxynaphthalene-1-carboxylate

InChIKey

JXPWWZATUWESQH-UHFFFAOYSA-N

INCHI

1S/C12H10O3/c1-15-12(14)10-6-2-5-9-8(10)4-3-7-11(9)13/h2-7,13H,1H3

SMILES isoméricas

COC(=O)C1=CC=CC2=C1C=CC=C2O

Peso molecular

202.21

Reaxy-Rn

3276693

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3276693&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 and derivatives
• Alternative Parents: Naphthols and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxylic acid or derivatives - 1-naphthol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Carboxylic acid ester - 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 and derivatives. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at 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

Propriedades químicas e físicas

• Peso molecular: 202.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.063 Da
• Monoisotopic Mass: 202.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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