2，3-Naphthalenedicarboxylic Acid - ≥98%(HPLC) , CAS No.2169-87-1

CAS: 2169-87-1 Cat. No.: N132965 Molecular Weight: 216.19 Beilstein Registry Number: 9(3)4470 EC Number: 218-517-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,3-naphthalic acid | NSC16063 | NSC-16063 | BCP30707 | SY051579 | UNII-CE3YD57YJX | AS-40110 | Naphthalene-2,3-dicarboxylic acid pound>>2,3-Naphthalenedicarboxylicacid | J-014241 | YSWG284 | 2,3-Naphthalenedicarboxylic acid | 2,3-Naphthalenedicarboxylic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 3-naphthalic acid | NSC16063 | NSC-16063 | BCP30707 | SY051579 | UNII-CE3YD57YJX | AS-40110 | Naphthalene-2, 3-dicarboxylic acid pound>>2, 3-Naphthalenedicarboxylicacid | J-014241 | YSWG284 | 2, 3-Naphthalenedicarboxylic acid | 2, 3-Naphthalenedicarboxylic

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186883
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186883
• Canonical Smiles: C1=CC=C2C=C(C(=CC2=C1)C(=O)O)C(=O)O
• IUPAC Name: naphthalene-2,3-dicarboxylic acid
• InChIKey: KHARCSTZAGNHOT-UHFFFAOYSA-N
• INCHI: 1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=CC=C2C=C(C(=CC2=C1)C(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 216.19
• Beilstein: 9(3)4470
• Reaxy-Rn: 1967507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1967507&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: Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Melt Point(°C): 241-250°C
• Molecular Weight: 216.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.042 Da
• Monoisotopic Mass: 216.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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