1-(2-Phenylethyl)guanidine , CAS No.538-69-2

CAS: 538-69-2 Cat. No.: P1065406 Fórmula: C₉H₁₃N₃ Peso molecular: 163.220

Storage

Room temperature

Especificações

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C1=CC=C(C=C1)CCN=C(N)N

IUPAC Name

2-(2-phenylethyl)guanidine

InChIKey

GWKLNCUXOUHWLL-UHFFFAOYSA-N

INCHI

1S/C9H13N3/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,10,11,12)

Peso molecular

163.220

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 163.220 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 163.111 Da
• Monoisotopic Mass: 163.111 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 144.000
• 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

How should this product be stored?

Store at room temperature.

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

The CAS Number is 538-69-2, the molecular formula is C9H13N3, and the molecular weight is 163.220 g/mol. InChIKey GWKLNCUXOUHWLL-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.