Benzylamine-¹⁵N - ≥98 atom% 15N , CAS No.42927-57-1

CAS: 42927-57-1 Cat. No.: B471856 Fórmula: C₇H₉¹⁵N Peso molecular: 108.15 Número CE: 687-198-8

GRADE & PURITY ≥98 atom% 15N

Synonyms

Benzylamine-15N | 15N Labeled benzylamine | DTXSID40434784 | SCHEMBL1331207 | AKOS015889160 | Benzylamine-15N, 98 atom % 15N | a-Aminotoluene-15N | phenylmethan(15N)amine | Benzenemethanamine-15N

Storage

Room temperature

Specifications

Sinónimos

Benzylamine-15N | 15N Labeled benzylamine | DTXSID40434784 | SCHEMBL1331207 | AKOS015889160 | Benzylamine-15N, 98 atom % 15N | a-Aminotoluene-15N | phenylmethan(15N)amine | Benzenemethanamine-15N

Especificações e pureza

≥98 atom% 15N

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98 atom% 15N

Nomes e identificadores

Sorrisos canónicos

C1=CC=C(C=C1)CN

IUPAC Name

phenylmethan(15N)amine

InChIKey

WGQKYBSKWIADBV-VJJZLTLGSA-N

INCHI

1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/i8+1

SMILES isoméricas

C1=CC=C(C=C1)C[15NH2]

Peso molecular

108.15

Reaxy-Rn

741984

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741984&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Propriedades químicas e físicas

• Peso molecular: 108.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 108.071 Da
• Monoisotopic Mass: 108.071 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• Isotope Atom Count: 1
• 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