Mls000756475 - ≥97%, Stabilized with TBC , CAS No.1401774-23-9

CAS: 1401774-23-9 Cat. No.: M1052005 Formula: C₁₃H₁₂N₂ Molecular Weight: 196.25 PubChem CID: 847916

GRADE & PURITY ≥97%, Stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥97%, Stabilized with TBC

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)N)C=CC2=CC=NC=C2
• IUPAC Name: 3-[(E)-2-pyridin-4-ylethenyl]aniline
• InChIKey: PUIXZBUXAZDNAP-SNAWJCMRSA-N
• INCHI: 1S/C13H12N2/c14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11/h1-10H,14H2/b5-4+
• Isomeric SMILES: C1=CC(=CC(=C1)N)/C=C/C2=CC=NC=C2
• Alternate CAS: 32598-04-2
• PubChem CID: 847916
• NSC Number: 204928
• Molecular Weight: 196.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Aniline and substituted anilines Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Styrene - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene 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

Chemical and Physical Properties

• Molecular Weight: 196.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.1 Da
• Monoisotopic Mass: 196.1 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1