Aniline-¹³C₆ - ≥99 atom% 13C , CAS No.100849-37-4

CAS: 100849-37-4 Cat. No.: A473798 Formule: ¹³C₆H₅NH₂ Poids moléculaire: 99.08 Numéro CE: 686-042-6

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

Benzenamine-1,2,3,4,5,6-13C6 | Aniline-13C6 | Aniline-13C6, 99 atom % 13C | J-000234 | (1,2,3,4,5,6-13C6)cyclohexatrienamine | AT35614 | Aniline(13c6) | DTXSID80461130

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

Benzenamine-1,2,3,4,5,6-13C6 | Aniline-13C6 | Aniline-13C6, 99 atom % 13C | J-000234 | (1,2,3,4,5,6-13C6)cyclohexatrienamine | AT35614 | Aniline(13c6) | DTXSID80461130

Spécifications et pureté

≥99 atom% 13C

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥96%(SDS-PAGE)

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)N
• IUPAC Name: (1,2,3,4,5,6-13C6)cyclohexatrienamine
• InChIKey: PAYRUJLWNCNPSJ-IDEBNGHGSA-N
• INCHI: 1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1
• Isomères SMILES: [13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)N
• WGK Allemagne: 2
• Poids moléculaire: 99.08
• Reaxy-Rn: 605631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Propriétés chimiques et physiques

• Point d'éclair (°F): 158 °F
• Point d'éclair (°C): 70 °C
• Poids moléculaire: 99.083 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 99.078 Da
• Monoisotopic Mass: 99.078 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• Isotope Atom Count: 6
• 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