N-Ethylaniline - ≥99% , CAS No.103-69-5

CAS: 103-69-5 Cat. No.: E103974 Molecular Weight: 121.18 Beilstein Registry Number: 12159 EC Number: 203-135-5

GRADE & PURITY ≥99%

Synonyms

ETHYLANILINE, N- | InChI=1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H | N-Ethyl-N-phenylamine | UN2272 | F2190-0406 | CCRIS 4641 | CHEBI:34870 | ethylanilines | N-Ethylbenzeneamino | Q1959590 | W-108842 | NCGC00091714-03 | N-Ethylaniline-d5 | NSC 8736 | A

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

ETHYLANILINE, N- | InChI=1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7, 9H, 2H2, 1H | N-Ethyl-N-phenylamine | UN2272 | F2190-0406 | CCRIS 4641 | CHEBI:34870 | ethylanilines | N-Ethylbenzeneamino | Q1959590 | W-108842 | NCGC00091714-03 | N-Ethylaniline-d5 | NSC 8736 | A

Specifications & Purity

≥99%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180520
• Canonical Smiles: CCNC1=CC=CC=C1
• IUPAC Name: N-ethylaniline
• InChIKey: OJGMBLNIHDZDGS-UHFFFAOYSA-N
• INCHI: 1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• Isomeric SMILES: CCNC1=CC=CC=C1
• WGK Germany: 1
• RTECS: BX9780000
• UN Number: 2272
• Packing Group: III
• Molecular Weight: 121.18
• Beilstein: 12159
• Reaxy-Rn: 507468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507468&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
• External Descriptors: benzenes

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

Associated Targets(Human)

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, miscible in alcohol and ether.
• Sensitivity: Light & air sensitive.
• Refractive Index: 1.554
• Flash Point(°F): 185 °F
• Flash Point(°C): 85℃
• Boil Point(°C): 204.5°C
• Melt Point(°C): -63.5°C
• Molecular Weight: 121.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 121.089 Da
• Monoisotopic Mass: 121.089 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 65.000
• 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

References

1. Zhengyu Wang, Yufeng Hu, Zhiduo Ding, Hao Zhou, Jianye Zhang, Jingjing Zhan, Minghuo Wu.  (2023)  Determination of Organic Nitrogen Compounds in Gasoline by Water-Assisted Dispersive Solid-Phase Extraction (DSPE) and High-Performance Liquid Chromatography-High-Resolution Mass Spectrometry (HPLC-HRMS).  ANALYTICAL LETTERS,      [PMID:] [10.1080/00032719.2022.2101059]

2. Wenfeng Zhao, Xiaoping Chi, Hu Li, Jian He, Jingxuan Long, Yufei Xu, Song Yang.  (2018)  Eco-friendly acetylcholine-carboxylate bio-ionic liquids for controllable N-methylation and N-formylation using ambient CO2 at low temperatures.  GREEN CHEMISTRY,  21  (3): (567-577).  [PMID:] [10.1039/C8GC03549K]