4-Azidophenylisothiocyanate , CAS No.74261-65-7

CAS: 74261-65-7 Cat. No.: A1334123 Summenformel: N₃C₆H₄NCS Molekulargewicht: 176.2 EG-Nummer: 634-765-2 PubChem CID: 194577

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1N=C=S)N=[N+]=[N-]
• IUPAC Name: 1-azido-4-isothiocyanatobenzene
• InChIKey: XMPGXADJZXSISQ-UHFFFAOYSA-N
• INCHI: 1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
• Isomere SMILES: C1=CC(=CC=C1N=C=S)N=[N+]=[N-]
• WGK Deutschland: 3
• PubChem CID: 194577
• Molekulargewicht: 176.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylazides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylazides
• Alternative Parents: Isothiocyanates Azo imides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylazide - Isothiocyanate - Azo imide - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 176.200 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 176.016 Da
• Monoisotopic Mass: 176.016 Da
• Topological Polar Surface Area: 58.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 232.000
• 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