2-Chloro-4-Hydroxy-5-Nitrobenzoic Acid - ≥97% , CAS No.792952-51-3

CAS: 792952-51-3 Cat. No.: C730829 Summenformel: C₇H₄ClNO₅ Molekulargewicht: 217.56 PubChem CID: 22631436

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

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

IUPAC Name

2-chloro-4-hydroxy-5-nitrobenzoic acid

InChIKey

POXKNUFPZVKHIL-UHFFFAOYSA-N

INCHI

1S/C7H4ClNO5/c8-4-2-6(10)5(9(13)14)1-3(4)7(11)12/h1-2,10H,(H,11,12)

Isomere SMILES

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

PubChem CID

22631436

Molekulargewicht

217.56

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: 2-halobenzoic acids Halobenzoic acids Hydroxybenzoic acid derivatives Nitrophenols Benzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives M-chlorophenols Nitroaromatic compounds Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenol - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Hydroxybenzoic acid - Nitrobenzene - Benzoic acid - Nitroaromatic compound - 1-carboxy-2-haloaromatic compound - Benzoyl - 3-chlorophenol - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Phenol - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Organic nitro compound - C-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 - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic cation - 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: 217.560 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 216.978 Da
• Monoisotopic Mass: 216.978 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