2-(Bromomethyl)benzonitrile - ≥98% , CAS No.22115-41-9

CAS: 22115-41-9 Cat. No.: B102364 Peso molecular: 196.04 Beilstein Registry Number: 742605 Número EC: 628-473-4

GRADE & PURITY ≥98%

Synonyms

2-cyanobenzylbromid | Benzonitrile, 2-(bromomethyl)- | EN300-18144 | o-Cyanobenzyl bromide | 1-(bromomethyl)-2-cyano-benzene | .alpha.-Bromo-o-tolunitrile | SB35518 | .alpha.-Bromo-o-toluonitrile | DTXSID40176632 | FT-0622121 | STR03681 | 2-cyano benzyl b

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one

Specifications

Sinónimos

2-cyanobenzylbromid | Benzonitrile, 2-(bromomethyl)- | EN300-18144 | o-Cyanobenzyl bromide | 1-(bromomethyl)-2-cyano-benzene | .alpha.-Bromo-o-tolunitrile | SB35518 | .alpha.-Bromo-o-toluonitrile | DTXSID40176632 | FT-0622121 | STR03681 | 2-cyano benzyl b

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186556
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186556
• Sonrisas canónicas: C1=CC=C(C(=C1)CBr)C#N
• IUPAC Name: 2-(bromomethyl)benzonitrile
• InChIKey: QGXNHCXKWFNKCG-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
• Isómeros SMILES: C1=CC=C(C(=C1)CBr)C#N
• WGK Alemania: 3
• Número ONU: 3261
• Peso molecular: 196.04
• Beilstein: 742605
• Reaxy-Rn: 742605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742605&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Benzonitriles Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl 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: Slightly soluble in water; Soluble in Methanol
• Sensibilidad: Moisture sensitive
• Punto de ebullición (°C): 111°C
• Punto de fusión (°C): 72-74°C
• Peso molecular: 196.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 194.968 Da
• Monoisotopic Mass: 194.968 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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