GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 240-339-3 | UNII-ULT00P22MN | D4271 | 3-09-00-02486 (Beilstein Handbook Reference) | EN300-135875 | BRN 2084136 | MFCD00013816 | NSC85352 | NSC-85352 | 2,5-Xylylacetonitrile | W-107965 | (2,5-Dimethylphenyl)acetonitrile | DTXSID90167313 | A810342 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

EINECS 240-339-3 | UNII-ULT00P22MN | D4271 | 3-09-00-02486 (Beilstein Handbook Reference) | EN300-135875 | BRN 2084136 | MFCD00013816 | NSC85352 | NSC-85352 | 2, 5-Xylylacetonitrile | W-107965 | (2, 5-Dimethylphenyl)acetonitrile | DTXSID90167313 | A810342 |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)C)CC#N
• IUPAC Name: 2-(2,5-dimethylphenyl)acetonitrile
• InChIKey: HCELORQTHSKCQL-UHFFFAOYSA-N
• INCHI: 1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1)C)CC#N
• Peso molecular: 145.21
• Reaxy-Rn: 2084136
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2084136&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: p-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - P-xylene - Xylene - 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

• Sensibilidad: Air Sensitive
• Punto de inflamación (°C): 119 °C
• Punto de ebullición (°C): 79°C/0.3mmHg(lit.)
• Punto de fusión (°C): 30 °C
• Peso molecular: 145.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 145.089 Da
• Monoisotopic Mass: 145.089 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 165.000
• 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