4-Fluoro-5-(1-pyrazolyl)-2-nitrobenzoic Acid - ≥97% , CAS No.1186663-21-7

CAS: 1186663-21-7 Cat. No.: F691563 Molecular Weight: 251.17 PubChem CID: 53429612

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN(N=C1)C2=C(C=C(C(=C2)C(=O)O)[N+](=O)[O-])F
• IUPAC Name: 4-fluoro-2-nitro-5-pyrazol-1-ylbenzoic acid
• InChIKey: XYFAPGQLTCVZOK-UHFFFAOYSA-N
• INCHI: 1S/C10H6FN3O4/c11-7-5-8(14(17)18)6(10(15)16)4-9(7)13-3-1-2-12-13/h1-5H,(H,15,16)
• Isomeric SMILES: C1=CN(N=C1)C2=C(C=C(C(=C2)C(=O)O)[N+](=O)[O-])F
• PubChem CID: 53429612
• Molecular Weight: 251.17

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: Phenylpyrazoles 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Organic zwitterions Organofluorides Organopnictogen compounds Organonitrogen compounds Organic salts Hydrocarbon derivatives Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylpyrazole - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Azacycle - Organic zwitterion - Organohalogen compound - Organofluoride - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic 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: 251.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 251.034 Da
• Monoisotopic Mass: 251.034 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• 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