3-Hydroxy-1-naphthoic acid - ≥97% , CAS No.19700-42-6

CAS: 19700-42-6 Cat. No.: H587947 Molecular Weight: 188.18

GRADE & PURITY ≥97%

Synonyms

AS-82057 | DTXSID00173369 | 3-HYDROXY-1-NAPHTHOIC ACID | 1-Naphthalenecarboxylic acid, 3-hydroxy- | SCHEMBL80302 | 3-HYDROXY-1-NAPHTHOICACID | OCISOSJGBCQHHN-UHFFFAOYSA-N | Q27282504 | 3-hydroxy-1-naphthalenecarboxylic acid | SY318158 | 1-Naphthoic acid,

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

AS-82057 | DTXSID00173369 | 3-HYDROXY-1-NAPHTHOIC ACID | 1-Naphthalenecarboxylic acid, 3-hydroxy- | SCHEMBL80302 | 3-HYDROXY-1-NAPHTHOICACID | OCISOSJGBCQHHN-UHFFFAOYSA-N | Q27282504 | 3-hydroxy-1-naphthalenecarboxylic acid | SY318158 | 1-Naphthoic acid,

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C=C2C(=O)O)O
• IUPAC Name: 3-hydroxynaphthalene-1-carboxylic acid
• InChIKey: OCISOSJGBCQHHN-UHFFFAOYSA-N
• INCHI: 1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C=C2C(=O)O)O
• Alternate CAS: 19700-42-6
• Molecular Weight: 188.18
• Reaxy-Rn: 2692082
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2692082&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 Hydroxybenzoic acid derivatives 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxylic acid - 2-naphthol - Hydroxybenzoic acid - 1-hydroxy-2-unsubstituted benzenoid - Monocarboxylic 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

• Molecular Weight: 188.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.047 Da
• Monoisotopic Mass: 188.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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