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

CAS: 622-37-7 Cat. No.: A462925 Fórmula: C₆H₅N₃ Peso molecular: 119.12 Beilstein Registry Number: 742248 Número CE: 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

Sinónimos

Phenylazide solution | Phenyl azide solution

Especificações e pureza

~0.5M in tert-butyl methyl ether

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

• pKa: pKa: 7.46 (Predicted)

Nomes e identificadores

• Pubchem Sid: 528770683
• Sorrisos canónicos: 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
• SMILES isoméricas: C1=CC=C(C=C1)N=[N+]=[N-]
• WGK Alemanha: 3
• Número UN: 3334
• Grupo de embalagem: III
• Peso molecular: 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
    • Classe Benzene and substituted derivatives
      • Subclass Phenylazides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light sensitive
• Ponto de fusão (°C): -27.5° C
• Peso molecular: 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

Referências

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]