2-Cyano-4-nitrobenzoic acid - ≥95% , CAS No.126388-92-9

CAS: 126388-92-9 Cat. No.: C962267 Formula: C₈H₄N₂O₄ Peso molecolare: 192.130

QUALITÀ & PUREZZA ≥95%

Storage

Room temperature

Specifiche

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC(=C(C=C1[N+](=O)[O-])C#N)C(=O)O

IUPAC Name

2-cyano-4-nitrobenzoic acid

InChIKey

BLNXTHLTJNAHOI-UHFFFAOYSA-N

INCHI

1S/C8H4N2O4/c9-4-5-3-6(10(13)14)1-2-7(5)8(11)12/h1-3H,(H,11,12)

Peso molecolare

192.130

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: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Carboxylic acids Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzonitrile - Benzoyl - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - 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: 192.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 192.017 Da
• Monoisotopic Mass: 192.017 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 300.000
• 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