Lithium benzoate - ≥99% , CAS No.553-54-8

CAS: 553-54-8 Cat. No.: L102020 分子式: C₇H₅LiO₂ 分子量: 128.05 EC番号: 209-042-6

GRADE & PURITY ≥99%

Synonyms

Benzoic acid lithium salt

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Benzoic acid lithium salt

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• パブケム・シド: 488192244
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488192244
• カノニカル・スマイル: [Li+].C1=CC=C(C=C1)C(=O)[O-]
• IUPAC Name: lithium;benzoate
• InChIKey: LDJNSLOKTFFLSL-UHFFFAOYSA-M
• INCHI: 1S/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
• 異性体SMILES: [Li+].C1=CC=C(C=C1)C(=O)[O-]
• 分子量: 128.05
• Reaxy-Rn: 3598089
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3598089&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Carboxylic acid salts Organic lithium salts Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Carboxylic acid salt - Organic lithium salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

• 溶解度: Solubility in water is increased by sodium benzoate
• 感度: Heat sensitive
• 分子量: 128.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.045 Da
• Monoisotopic Mass: 128.045 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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: 2

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