4-(Ethylamino)-3-nitrobenzonitrile - ≥96% , CAS No.90349-18-1

CAS: 90349-18-1 Cat. No.: E187974 Formule: C₉H₉N₃O₂ Poids moléculaire: 191.2

GRADE & PURITY ≥96%

Synonyms

4-(ethylamino)-3-nitrobenzonitrile|90349-18-1|4-cyano-N-ethyl-2-nitroaniline|4-ethylamino-3-nitrobenzonitrile|Oprea1_160820|SCHEMBL2080430|DTXSID50389458|QIOBDXXEMGRNQX-UHFFFAOYSA-N|MFCD00186035|STK396409|AKOS003602323|BS-24871|EN300-167472|A860835

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-(ethylamino)-3-nitrobenzonitrile | 90349-18-1 | 4-cyano-N-ethyl-2-nitroaniline | 4-ethylamino-3-nitrobenzonitrile | Oprea1_160820 | SCHEMBL2080430 | DTXSID50389458 | QIOBDXXEMGRNQX-UHFFFAOYSA-N | MFCD00186035 | STK396409 | AKOS003602323 | BS-24871 | EN300-167472 | A860835

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

• Sourires canoniques: CCNC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• IUPAC Name: 4-(ethylamino)-3-nitrobenzonitrile
• InChIKey: QIOBDXXEMGRNQX-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O2/c1-2-11-8-4-3-7(6-10)5-9(8)12(13)14/h3-5,11H,2H2,1H3
• Isomères SMILES: CCNC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• Poids moléculaire: 191.2
• Reaxy-Rn: 2844213
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2844213&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylalkylamines Nitroaromatic compounds Benzonitriles Aniline and substituted anilines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzonitrile - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Cyanide - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic salt - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Poids moléculaire: 191.190 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.069 Da
• Monoisotopic Mass: 191.069 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 90349-18-1, the molecular formula is C9H9N3O2, and the molecular weight is 191.2 g/mol. InChIKey QIOBDXXEMGRNQX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.