4-Azidotoluene solution - ≥95%(HPLC), ~0.5M in tert-butyl methyl ether , CAS No.2101-86-2

CAS: 2101-86-2 Cat. No.: A462931 Molecular Weight: 133.15 EC Number: 664-281-7

GRADE & PURITY ≥95%(HPLC), ~0.5M in tert-butyl methyl ether

Synonyms

Toluene, p-azido- | AKOS009175119 | 4-Tolyl azide | Benzene, 1-azido-4-methyl- | EN300-31364 | F2157-0461 | CAA10186 | SCHEMBL13455418 | 4-Methylphenyl azide | DTXSID90175216 | p-Azidotoluene | LS-12246 | 4-Azido-toluol | p-Tolyl azide | STL192398 | 1-Azi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

4-Azidotoluene is an aromatic azide generally used in copper(I)-catalyzed azide-alkyne cycloaddition reactions.4-Azidotoluene solution may be used for the functionalization at the axial position of boron subphthalocyanines with a terminal acetylene functionality via copper(I)-catalyzed azide-alkyne cycloaddition in the presence of Hunig′s base.

Specifications

Synonyms

Toluene, p-azido- | AKOS009175119 | 4-Tolyl azide | Benzene, 1-azido-4-methyl- | EN300-31364 | F2157-0461 | CAA10186 | SCHEMBL13455418 | 4-Methylphenyl azide | DTXSID90175216 | p-Azidotoluene | LS-12246 | 4-Azido-toluol | p-Tolyl azide | STL192398 | 1-Azi

Specifications & Purity

≥95%(HPLC), ~0.5M in tert-butyl methyl ether

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)N=[N+]=[N-]
• IUPAC Name: 1-azido-4-methylbenzene
• InChIKey: YVXDRCDGBCOJHX-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3/c1-6-2-4-7(5-3-6)9-10-8/h2-5H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)N=[N+]=[N-]
• WGK Germany: 3
• Molecular Weight: 133.15
• Reaxy-Rn: 1841411
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1841411&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylazides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazides
• Alternative Parents: Toluenes Azo imides Azo compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylazide - Toluene - Azo imide - Azo compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylazides. These are compounds containing a phenylazide moiety, which consists of a linear azide substituent attached to 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): -27.4 °F
• Flash Point(°C): -33 °C
• Molecular Weight: 133.150 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.064 Da
• Monoisotopic Mass: 133.064 Da
• Topological Polar Surface Area: 14.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• 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