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

CAS: 553-54-8 Cat. No.: L102020 Molecular Weight: 128.05 EC Number: 209-042-6

GRADE & PURITY ≥99%

Synonyms

Benzoic acid lithium salt

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid lithium salt

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488192244
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192244
• Canonical Smiles: [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
• Isomeric SMILES: [Li+].C1=CC=C(C=C1)C(=O)[O-]
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solubility in water is increased by sodium benzoate
• Sensitivity: Heat sensitive
• Molecular Weight: 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

XLogP3