Lithium thiophenolate solution - 1.0M in THF , CAS No.2973-86-6

CAS: 2973-86-6 Cat. No.: L466138 Formula: C₆H₅SLi Molecular Weight: 116.11 Beilstein Registry Number: 3597301 EC Number: 625-538-9

GRADE & PURITY 1.0M in THF

Synonyms

PhSLi | Thiophenol lithium salt | LITHIUM THIOPHENOXIDE | SCHEMBL1315353 | HPFQTCRYSOTMDJ-UHFFFAOYSA-M | Lithium Benzenethiolate | DTXSID50450319 | lithium;benzenethiolate

Storage

Room temperature

Specifications

Synonyms

PhSLi | Thiophenol lithium salt | LITHIUM THIOPHENOXIDE | SCHEMBL1315353 | HPFQTCRYSOTMDJ-UHFFFAOYSA-M | Lithium Benzenethiolate | DTXSID50450319 | lithium;benzenethiolate

Specifications & Purity

1.0M in THF

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: [Li+].C1=CC=C(C=C1)[S-]
• IUPAC Name: lithium;benzenethiolate
• InChIKey: HPFQTCRYSOTMDJ-UHFFFAOYSA-M
• INCHI: 1S/C6H6S.Li/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
• Isomeric SMILES: [Li+].C1=CC=C(C=C1)[S-]
• UN Number: 2924
• Molecular Weight: 116.11
• Beilstein: 3597301
• Reaxy-Rn: 3597301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3597301&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic lithium salts Organosulfur compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic lithium salt - Organic alkali metal salt - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Flash Point(°F): 1.4 °F - closed cup
• Flash Point(°C): -17 °C - closed cup
• Boil Point(°C): 67℃
• Molecular Weight: 116.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 116.027 Da
• Monoisotopic Mass: 116.027 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 50.500
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2973-86-6, the molecular formula is C6H5LiS, and the molecular weight is 116.11 g/mol. InChIKey HPFQTCRYSOTMDJ-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.