Pivalonitril - Ultra dry, ≥99.9%, H2O≤30ppm , CAS No.630-18-2

CAS: 630-18-2 Cat. No.: P1539837 Fórmula: C₅H₉N Peso molecular: 83.13 Beilstein Registry Number: 1361450 Número CE: 211-133-0 PubChem CID: 12416

GRADE & PURITY Ultra dry, ≥99.9%, H2O≤30ppm

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

Ultra dry, ≥99.9%, H2O≤30ppm

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Ultra dry

Pureza

≥99.9%

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)C#N

IUPAC Name

2,2-dimethylpropanenitrile

InChIKey

JAMNHZBIQDNHMM-UHFFFAOYSA-N

INCHI

1S/C5H9N/c1-5(2,3)4-6/h1-3H3

SMILES isoméricas

CC(C)(C)C#N

WGK Alemanha

3

PubChem CID

12416

Peso molecular

83.13

Beilstein

1361450

Reaxy-Rn

1361449

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

• Solubilidade: Miscible with ethanol, acetone and toluene. Slightly miscible with water.
• Índice de refração: 1.38
• Ponto de inflamação (°F): 39.2 °F
• Ponto de inflamação (°C): 21°C(lit.)
• Ponto de ebulição (°C): 105°C
• Ponto de fusão (°C): 15 °C
• Peso molecular: 83.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.0735 Da
• Monoisotopic Mass: 83.0735 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 77.800
• 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