3-Phenylpropionitrile - ≥97% , CAS No.645-59-0

CAS: 645-59-0 Cat. No.: P160077 Summenformel: C₉H₉N Molekulargewicht: 131.18 Beilstein Registry Number: 636348 EG-Nummer: 211-447-8 PubChem CID: 12581

GRADE & PURITY ≥97%

Synonyms

SY049791 | P0611 | .beta.-Phenylpropionitrile | 2-Phenylethyl cyanide | 3-(Phenyl-2-D)propanenitrile-2,2-D2 | Benzenepropanitrile | AI3-23733 | Benzenepropanenitrile | BS-23134 | STL445674 | 1-Cyano-2-phenylethane | beta-phenylpropionitrile | 1-Phenyl-2-c

Storage

Room temperature

Shipped In

Normal

Übersicht

The effect of 3-Phenylpropionitrile on the growth and survival of woodlouse Porcellio scaber has been studied.

Specifications

Synonyme

SY049791 | P0611 | .beta.-Phenylpropionitrile | 2-Phenylethyl cyanide | 3-(Phenyl-2-D)propanenitrile-2,2-D2 | Benzenepropanitrile | AI3-23733 | Benzenepropanenitrile | BS-23134 | STL445674 | 1-Cyano-2-phenylethane | beta-phenylpropionitrile | 1-Phenyl-2-c

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488181706

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181706

Kanonisches Lächeln

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

IUPAC Name

3-phenylpropanenitrile

InChIKey

ACRWYXSKEHUQDB-UHFFFAOYSA-N

INCHI

1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

Isomere SMILES

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

WGK Deutschland

3

RTECS

MW5604750

PubChem CID

12581

Molekulargewicht

131.18

Beilstein

636348

Reaxy-Rn

636348

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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: nitrile - benzenes

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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.52
• Flammpunkt (°F): 230 °F
• Flammpunkt (°C): 113°C
• Siedepunkt (°C): 254°C
• Schmelzpunkt (°C): -2℃
• Molekulargewicht: 131.170 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

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

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

The CAS Number is 645-59-0, the molecular formula is C9H9N, and the molecular weight is 131.18 g/mol. InChIKey ACRWYXSKEHUQDB-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.