Methyl 1,4-dihydroxy-2-naphthoate - ≥95% , CAS No.77060-74-3

CAS: 77060-74-3 Cat. No.: M590136 Molecular Weight: 218.21 EC Number: 635-662-5

GRADE & PURITY ≥95%

Synonyms

DTXSID70345394 | FT-0738037 | MFCD00573066 | 2-Naphthalenecarboxylic acid, 1,4-dihydroxy-, methyl ester | AKOS016005559 | 1,4-dihydroxy-2-Naphthalenecarboxylic acid methyl ester | methyl 1,4-dihydroxynaphthalene-2-carboxylate | Methyl 1,4-dihydroxy-2-naph

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID70345394 | FT-0738037 | MFCD00573066 | 2-Naphthalenecarboxylic acid, 1, 4-dihydroxy-, methyl ester | AKOS016005559 | 1, 4-dihydroxy-2-Naphthalenecarboxylic acid methyl ester | methyl 1, 4-dihydroxynaphthalene-2-carboxylate | Methyl 1, 4-dihydroxy-2-naph

Specifications & Purity

≥95%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759489
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759489
• Canonical Smiles: COC(=O)C1=C(C2=CC=CC=C2C(=C1)O)O
• IUPAC Name: methyl 1,4-dihydroxynaphthalene-2-carboxylate
• InChIKey: CRMAPJSLKLVFBT-UHFFFAOYSA-N
• INCHI: 1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3
• Isomeric SMILES: COC(=O)C1=C(C2=CC=CC=C2C(=C1)O)O
• Molecular Weight: 218.21
• Reaxy-Rn: 4252838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4252838&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthols and derivatives Salicylic acid and derivatives Hydroquinones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Dihydroxybenzoic acid - 1-naphthol - Salicylic acid or derivatives - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 218.200 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 218.058 Da
• Monoisotopic Mass: 218.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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