4-Octadecylaniline - ≥97% , CAS No.114235-67-5

CAS: 114235-67-5 Cat. No.: O468591 Formula: CH₃(CH₂)₁₇C₆H₄NH₂ Molecular Weight: 345.6

GRADE & PURITY ≥97%

Synonyms

A803158 | 4-Octadecylaniline | 4-octa-decylaniline | 4-OCTADECYLANILINE97 | CCRTYBGROAGVGK-UHFFFAOYSA-N | 4-OCTADECYLANILINE 97 | SCHEMBL1265414 | DTXSID10393672 | J-003066 | SudanIII | 4-Octadecylaniline, 97% | p-octadecyl-aniline | Benzenamine, 4-octad

Storage

Room temperature

Overview

Description

4-Octadecylaniline was used in the fabrication of alternate-layer Langmuir-Blodgett (LB) films and pyroelectric activity in the films was assesd.

Specifications

Synonyms

A803158 | 4-Octadecylaniline | 4-octa-decylaniline | 4-OCTADECYLANILINE97 | CCRTYBGROAGVGK-UHFFFAOYSA-N | 4-OCTADECYLANILINE 97 | SCHEMBL1265414 | DTXSID10393672 | J-003066 | SudanIII | 4-Octadecylaniline, 97% | p-octadecyl-aniline | Benzenamine, 4-octad

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

Canonical Smiles

CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)N

IUPAC Name

4-octadecylaniline

InChIKey

CCRTYBGROAGVGK-UHFFFAOYSA-N

INCHI

1S/C24H43N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24(25)22-20-23/h19-22H,2-18,25H2,1H3

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)N

WGK Germany

3

Molecular Weight

345.6

Reaxy-Rn

3335514

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3335514&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 345.600 g/mol
• XLogP3: 10.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 17
• Exact Mass: 345.34 Da
• Monoisotopic Mass: 345.34 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 255.000
• 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