2-(Trifluoromethyl)phenylacetonitrile - ≥98%(GC) , CAS No.3038-47-9

CAS: 3038-47-9 Cat. No.: T162193 Peso molecular: 185.15 Número EC: 221-239-9 PubChem CID: 76435

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0608973 | AC-25727 | MFCD00001903 | 1-[2-(Trifluoromethyl)phenyl]acetonitrile | o-trifluoromethylbenzyl cyanide | CK2050 | EINECS 221-239-9 | Acetonitrile, (alpha,alpha,alpha-trifluoro-o-tolyl)- | Norpolake | SY023515 | [2-(trifluoromethyl)phenyl]aceto

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

2-(Trifluoromethyl)phenylacetonitrile was used in the facile synthesis of 1,2,3,4-tetrasubstituted naphthalenes via the condensation reaction with aromatic acetonitriles under basic conditions.

Specifications

Sinónimos

FT-0608973 | AC-25727 | MFCD00001903 | 1-[2-(Trifluoromethyl)phenyl]acetonitrile | o-trifluoromethylbenzyl cyanide | CK2050 | EINECS 221-239-9 | Acetonitrile, (alpha, alpha, alpha-trifluoro-o-tolyl)- | Norpolake | SY023515 | [2-(trifluoromethyl)phenyl]aceto

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

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

• Pubchem Sid: 504755063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755063
• Sonrisas canónicas: C1=CC=C(C(=C1)CC#N)C(F)(F)F
• IUPAC Name: 2-[2-(trifluoromethyl)phenyl]acetonitrile
• InChIKey: QXDCZSJGEUSERL-UHFFFAOYSA-N
• INCHI: 1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
• Isómeros SMILES: C1=CC=C(C(=C1)CC#N)C(F)(F)F
• WGK Alemania: 3
• PubChem CID: 76435
• Peso molecular: 185.15
• Reaxy-Rn: 910055

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzyl cyanides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzyl-cyanide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Punto de inflamación (°F): 192.2 °F
• Punto de inflamación (°C): 89 °C
• Punto de ebullición (°C): 92°C/11mmHg(lit.)
• Punto de fusión (°C): 31 °C
• Peso molecular: 185.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 185.045 Da
• Monoisotopic Mass: 185.045 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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