1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid - ≥95% , CAS No.3123-46-4

CAS: 3123-46-4 Cat. No.: T1071334 Peso molecular: 190.2 Número EC: 840-967-3 PubChem CID: 253249

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)C2=CC=CC=C2C1C(=O)O
• IUPAC Name: 4-oxo-2,3-dihydro-1H-naphthalene-1-carboxylic acid
• InChIKey: KTWAOLHYZNAOLN-UHFFFAOYSA-N
• INCHI: 1S/C11H10O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-4,9H,5-6H2,(H,13,14)
• Isómeros SMILES: C1CC(=O)C2=CC=CC=C2C1C(=O)O
• PubChem CID: 253249
• Peso molecular: 190.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Tetralins Aryl alkyl ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxylic acid - Tetralin - Aryl alkyl ketone - Aryl ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descripción: 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: naphthoic acid

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

Propiedades químicas y físicas

• Peso molecular: 190.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.063 Da
• Monoisotopic Mass: 190.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1