2,4,6-Trimethylbenzyl Cyanide - ≥98%(GC) , CAS No.34688-71-6

CAS: 34688-71-6 Cat. No.: T161604 Molecular Weight: 159.23 EC Number: 252-151-9 PubChem CID: 520698

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-114114 | J-019712 | T1938 | 2,4,6-Trimethylphenylacetonitrile, 97% | D92549 | MFCD00013815 | SDKQOGSGNPGPRN-UHFFFAOYSA- | 2,4,6-Trimethylbenzyl cyanide | 2,4,6-trimethyl-benzyl cyanide | FT-0609908 | Mesitylacetonitrile # | SCHEMBL1022724 | AI3-1120

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:

2,4,6-Trimethylphenylacetonitrile is formed as an intermediate during the synthesis of mesitylacetic acid.

Product Application:

2,4,6-Trimethylphenylacetonitrile (Mesitylacetonitrile) may be used in the preparation of 2,4,6-trimethyl-,9-phenethylamine hydrochloride. It may also be employed in the synthesis of the following compounds:

ethyl mesitylacetate

α-mesitylacetoacetonitrile

mesitylacetone

β-hydroxy-a-mesitylacrylonitrile

α-mesitylpropionic acid

α-mesityl-8-phenylpropionitrile

Specifications

Synonyms

EN300-114114 | J-019712 | T1938 | 2, 4, 6-Trimethylphenylacetonitrile, 97% | D92549 | MFCD00013815 | SDKQOGSGNPGPRN-UHFFFAOYSA- | 2, 4, 6-Trimethylbenzyl cyanide | 2, 4, 6-trimethyl-benzyl cyanide | FT-0609908 | Mesitylacetonitrile # | SCHEMBL1022724 | AI3-1120

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488190074
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190074
• Canonical Smiles: CC1=CC(=C(C(=C1)C)CC#N)C
• IUPAC Name: 2-(2,4,6-trimethylphenyl)acetonitrile
• InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N
• INCHI: 1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)CC#N)C
• WGK Germany: 3
• PubChem CID: 520698
• Molecular Weight: 159.23
• Reaxy-Rn: 1942677

Taxonomic Classification

Taxonomy Tree

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

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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Boil Point(°C): 120°C
• Melt Point(°C): 77-80°C
• Molecular Weight: 159.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.105 Da
• Monoisotopic Mass: 159.105 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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