4-Fluoro-5-hydroxy-2-nitrobenzoic acid - ≥98% , CAS No.38569-85-6

CAS: 38569-85-6 Cat. No.: F1340681 Summenformel: C₇H₄FNO₅ Molekulargewicht: 201.11 PubChem CID: 61990135

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1=C(C(=CC(=C1O)F)[N+](=O)[O-])C(=O)O
• IUPAC Name: 4-fluoro-5-hydroxy-2-nitrobenzoic acid
• InChIKey: XEQZNNJOVGASTE-UHFFFAOYSA-N
• INCHI: 1S/C7H4FNO5/c8-4-2-5(9(13)14)3(7(11)12)1-6(4)10/h1-2,10H,(H,11,12)
• Isomere SMILES: C1=C(C(=CC(=C1O)F)[N+](=O)[O-])C(=O)O
• PubChem CID: 61990135
• Molekulargewicht: 201.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids Halobenzoic acids Nitrophenols Hydroxybenzoic acid derivatives Benzoic acids Nitrobenzenes Benzoyl derivatives O-fluorophenols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenol - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Hydroxybenzoic acid - Nitrobenzene - Benzoic acid - 2-fluorophenol - Nitroaromatic compound - Benzoyl - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 201.110 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 201.007 Da
• Monoisotopic Mass: 201.007 Da
• Topological Polar Surface Area: 103.000 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