S-Phenyl thioacetate - ≥98% , CAS No.934-87-2

CAS: 934-87-2 Cat. No.: P101831 Fórmula: CH₃COSC₆H₅ Peso molecular: 152.21 Número CE: 213-294-2

GRADE & PURITY ≥98%

Synonyms

S-Phenyl ethanethioate | ACETIC ACID, THIO-, S-PHENYL ESTER | T0849 | UNII-L1K5I18NJ8 | AI3-15532 | AKOS015840643 | S-Phenyl thioacetate, 98% | BRN 1858641 | SCHEMBL342299 | S-Phenyl thioacetate | 1-phenylsulfanylethanone | InChI=1/C8H8OS/c1-7(9)10-8-5-3-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

S-Phenyl ethanethioate | ACETIC ACID, THIO-, S-PHENYL ESTER | T0849 | UNII-L1K5I18NJ8 | AI3-15532 | AKOS015840643 | S-Phenyl thioacetate, 98% | BRN 1858641 | SCHEMBL342299 | S-Phenyl thioacetate | 1-phenylsulfanylethanone | InChI=1/C8H8OS/c1-7(9)10-8-5-3-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504752475

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752475

Sorrisos canónicos

CC(=O)SC1=CC=CC=C1

IUPAC Name

S-phenyl ethanethioate

InChIKey

WBISVCLTLBMTDS-UHFFFAOYSA-N

INCHI

1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

SMILES isoméricas

CC(=O)SC1=CC=CC=C1

WGK Alemanha

2

RTECS

AJ7559000

Peso molecular

152.21

Reaxy-Rn

1858641

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1858641&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Thiophenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Thiophenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenol esters
• Alternative Parents: Aryl thioethers Benzene and substituted derivatives Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol ester - Aryl thioether - Monocyclic benzene moiety - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thiophenol esters. These are thioester derivatives of thiophenols. Thiophenol is a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.57
• Ponto de inflamação (°F): 174.2 °F
• Ponto de inflamação (°C): 79 °C
• Ponto de ebulição (°C): 99-100°C/6mmHg
• Peso molecular: 152.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.03 Da
• Monoisotopic Mass: 152.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 934-87-2, the molecular formula is C8H8OS, and the molecular weight is 152.21 g/mol. InChIKey WBISVCLTLBMTDS-UHFFFAOYSA-N.

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.