4-Cyano-2-fluoro-5-nitrobenzoic acid - ≥95% , CAS No.1003709-73-6

CAS: 1003709-73-6 Cat. No.: C1059206 Molecular Weight: 210.12 PubChem CID: 45073549

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)C(=O)O)[N+](=O)[O-])C#N
• IUPAC Name: 4-cyano-2-fluoro-5-nitrobenzoic acid
• InChIKey: VETQVQIUKQNKHY-UHFFFAOYSA-N
• INCHI: 1S/C8H3FN2O4/c9-6-1-4(3-10)7(11(14)15)2-5(6)8(12)13/h1-2H,(H,12,13)
• Isomeric SMILES: C1=C(C(=CC(=C1F)C(=O)O)[N+](=O)[O-])C#N
• PubChem CID: 45073549
• Molecular Weight: 210.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzonitriles Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Nitriles Organic oxoazanium compounds Organofluorides Hydrocarbon derivatives Organooxygen compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - 1-carboxy-2-haloaromatic compound - Nitroaromatic compound - Benzonitrile - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Cyanide - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 210.120 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 210.008 Da
• Monoisotopic Mass: 210.008 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 331.000
• 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