Azidobenzene solution - ~0.5M in tert-butyl methyl ether , CAS No.622-37-7

CAS: 622-37-7 Cat. No.: A462925 Molecular Weight: 119.12 Beilstein Registry Number: 742248 EC Number: 210-730-3

GRADE & PURITY ~0.5M in tert-butyl methyl ether

Synonyms

Phenylazide solution | Phenyl azide solution

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Phenylazide solution | Phenyl azide solution

Specifications & Purity

~0.5M in tert-butyl methyl ether

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Product Properties

• pKa: pKa: 7.46 (Predicted)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N=[N+]=[N-]
• IUPAC Name: azidobenzene
• InChIKey: CTRLRINCMYICJO-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3/c7-9-8-6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)N=[N+]=[N-]
• WGK Germany: 3
• UN Number: 3334
• Packing Group: III
• Molecular Weight: 119.12
• Beilstein: 742248
• Reaxy-Rn: 742248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742248&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: Azo imides Azo compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylazide - 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

• Sensitivity: Light sensitive
• Melt Point(°C): -27.5° C
• Molecular Weight: 119.120 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 119.048 Da
• Monoisotopic Mass: 119.048 Da
• Topological Polar Surface Area: 14.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 120.000
• 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

References

1. Jiahui Ye, Longfei Mao, Luoyijun Xie, Rongjun Zhang, Yulin Liu, Lizeng Peng, Jianxue Yang, Qingjiao Li, Miaomiao Yuan.  (2021)  Discovery of a Series of Theophylline Derivatives Containing 1,2,3-Triazole for Treatment of Non-Small Cell Lung Cancer.  Frontiers in Pharmacology,      [PMID:34764872] [10.3389/fphar.2021.753676]