3-(1,3-Dioxopropan-2-yl)-2-nitrobenzoic acid - ≥97% , CAS No.205680-83-7

CAS: 205680-83-7 Cat. No.: D1048186 Molecular Weight: 237.17 EC Number: 813-244-5 PubChem CID: 2735188

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)C(=O)O)[N+](=O)[O-])C(C=O)C=O
• IUPAC Name: 3-(1,3-dioxopropan-2-yl)-2-nitrobenzoic acid
• InChIKey: WHFZKCYOFGVOLR-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-6H,(H,14,15)
• Isomeric SMILES: C1=CC(=C(C(=C1)C(=O)O)[N+](=O)[O-])C(C=O)C=O
• PubChem CID: 2735188
• Molecular Weight: 237.17

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: Phenylacetaldehydes Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives 1,3-dicarbonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Phenylacetaldehyde - Nitroaromatic compound - Benzoyl - 1,3-dicarbonyl compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aldehyde - 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

• Melt Point(°C): 215-217(dec)
• Molecular Weight: 237.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 237.027 Da
• Monoisotopic Mass: 237.027 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 328.000
• 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