Ethyl 4-cyano-3-nitrobenzoate - ≥98% , CAS No.321162-58-7

CAS: 321162-58-7 Cat. No.: E1313033 PubChem CID: 24721481

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C1=CC(=C(C=C1)C#N)[N+](=O)[O-]
• IUPAC Name: ethyl 4-cyano-3-nitrobenzoate
• InChIKey: MGNXPEPCKZZLQP-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4/c1-2-16-10(13)7-3-4-8(6-11)9(5-7)12(14)15/h3-5H,2H2,1H3
• Isomeri SMILES: CCOC(=O)C1=CC(=C(C=C1)C#N)[N+](=O)[O-]
• CAS alternativo: 321162-58-7
• PubChem CID: 24721481

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Benzonitriles Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzonitrile - Benzoyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 220.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 220.048 Da
• Monoisotopic Mass: 220.048 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 327.000
• 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