(Phenylthio)acetonitrile - ≥98%(GC) , CAS No.5219-61-4

CAS: 5219-61-4 Cat. No.: P160109 Formula: C₈H₇NS Peso molecolare: 149.21 Beilstein Registry Number: 6(4)1538 Numero EC: 226-013-3 PubChem CID: 78891

GRADE & PURITY ≥98%(GC)

Synonyms

2-(Phenylthio)acetonitrile | AKOS000216531 | (Phenylthio)acetonitrile | SCHEMBL1931888 | (phenylsulfanyl)acetonitrile | MFCD00019831 | PHENYLTHIOACETONITRILE | Z19751391 | 2-phenylsulfanylethanenitrile | QYR5862VFA | EN300-85814 | 2-(phenylsulfanyl)aceton

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

2-(Phenylthio)acetonitrile | AKOS000216531 | (Phenylthio)acetonitrile | SCHEMBL1931888 | (phenylsulfanyl)acetonitrile | MFCD00019831 | PHENYLTHIOACETONITRILE | Z19751391 | 2-phenylsulfanylethanenitrile | QYR5862VFA | EN300-85814 | 2-(phenylsulfanyl)aceton

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488185640

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185640

Sorrisi canonici

C1=CC=C(C=C1)SCC#N

IUPAC Name

2-phenylsulfanylacetonitrile

InChIKey

QMJWPWCKRKHUNY-UHFFFAOYSA-N

INCHI

1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2

Isomeri SMILES

C1=CC=C(C=C1)SCC#N

RTECS

AM1900000

PubChem CID

78891

Peso molecolare

149.21

Beilstein

6(4)1538

Reaxy-Rn

2042078

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers Benzene and substituted derivatives Sulfenyl compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

Proprietà chimiche e fisiche

• Solubilità: Not miscible or difficult to mix in water.
• Indice di rifrazione: 1.58
• Punto di ebollizione (°C): 146°C/14mmHg(lit.)
• Peso molecolare: 149.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 149.03 Da
• Monoisotopic Mass: 149.03 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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

Domande frequenti

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

The CAS Number is 5219-61-4, the molecular formula is C8H7NS, and the molecular weight is 149.21 g/mol. InChIKey QMJWPWCKRKHUNY-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

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.