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

CAS: 22115-41-9 Cat. No.: B102364 Molecular Weight: 196.04 Beilstein Registry Number: 742605 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186556
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186556
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C(=C1)CBr)C#N
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Soluble in Methanol
• Sensitivity: Moisture sensitive
• Boil Point(°C): 111°C
• Melt Point(°C): 72-74°C
• Molecular Weight: 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