7-ヒドロキシ-2-ナフトエ酸 - ≥95% , CAS No.613-17-2

CAS: 613-17-2 Cat. No.: H692776 分子式: C₁₁H₈O₃ 分子量: 188.18 PubChem CID: 14512525

GRADE & PURITY ≥95%

Synonyms

7-Oxy-naphthalin-carbonsaeure-(2)

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

7-Oxy-naphthalin-carbonsaeure-(2)

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC(=CC2=C1C=CC(=C2)O)C(=O)O
• IUPAC Name: 7-hydroxynaphthalene-2-carboxylic acid
• InChIKey: FSXKKRVQMPPAMQ-UHFFFAOYSA-N
• INCHI: 1S/C11H8O3/c12-10-4-3-7-1-2-8(11(13)14)5-9(7)6-10/h1-6,12H,(H,13,14)
• 異性体SMILES: C1=CC(=CC2=C1C=CC(=C2)O)C(=O)O
• PubChem CID: 14512525
• 分子量: 188.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 2-naphthol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 188.180 g/mol
• XLogP3: 2.900
• 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