4-(4-Azidophenyl)butyric acid - ≥98% , CAS No.103489-33-4

CAS: 103489-33-4 Cat. No.: A1048682 Molecular Weight: 205.21 PubChem CID: 13581615

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CCCC(=O)O)N=[N+]=[N-]
• IUPAC Name: 4-(4-azidophenyl)butanoic acid
• InChIKey: IXJMMVGNIFCPFH-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O2/c11-13-12-9-6-4-8(5-7-9)2-1-3-10(14)15/h4-7H,1-3H2,(H,14,15)
• Isomeric SMILES: C1=CC(=CC=C1CCCC(=O)O)N=[N+]=[N-]
• PubChem CID: 13581615
• Molecular Weight: 205.21

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 Monocarboxylic acids and derivatives Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylazide - Azo compound - Azo imide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic cation - 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

Chemical and Physical Properties

• Molecular Weight: 205.210 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 205.085 Da
• Monoisotopic Mass: 205.085 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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