1,3-Phenylenediacetonitrile - ≥98%(GC) , CAS No.626-22-2

CAS: 626-22-2 Cat. No.: I136439 Peso molecular: 156.19 Número EC: 210-936-3

GRADE & PURITY ≥98%(GC)

Synonyms

alpha,alpha'-Dicyano-m-xylene | m-Xylylene dicyanide | FT-0606572 | SR-01000637839-1 | BRN 3240670 | W-104979 | 2,2'-(1,3-Phenylene)diacetonitrile | 2,2-(1,3-Phenylene)diacetonitrile | m-Benzenediacetonitrile | AS-19261 | 1,3-Phenylenediacetonitrile, 98%

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

alpha, alpha'-Dicyano-m-xylene | m-Xylylene dicyanide | FT-0606572 | SR-01000637839-1 | BRN 3240670 | W-104979 | 2, 2'-(1, 3-Phenylene)diacetonitrile | 2, 2-(1, 3-Phenylene)diacetonitrile | m-Benzenediacetonitrile | AS-19261 | 1, 3-Phenylenediacetonitrile, 98%

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504754377
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754377
• Sonrisas canónicas: C1=CC(=CC(=C1)CC#N)CC#N
• IUPAC Name: 2-[3-(cyanomethyl)phenyl]acetonitrile
• InChIKey: GRPFZJNUYXIVSL-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2
• Isómeros SMILES: C1=CC(=CC(=C1)CC#N)CC#N
• WGK Alemania: 3
• RTECS: AM1780000
• Peso molecular: 156.19
• Reaxy-Rn: 3240670
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3240670&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Soluble in Methanol
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 170 °C/25 mmHg
• Punto de fusión (°C): 32-35 °C
• Peso molecular: 156.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.069 Da
• Monoisotopic Mass: 156.069 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 203.000
• 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