2,3-Dichloro-5-nitrobenzoic acid - ≥95% , CAS No.13300-61-3

CAS: 13300-61-3 Cat. No.: D1037019 Molecular Weight: 236.010 EC Number: 855-217-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 2,3-dichloro-5-nitrobenzoic acid
• InChIKey: ZHQQQRTYWQXNSU-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl2NO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
• Molecular Weight: 236.010

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: Dichlorobenzoic acids 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids Nitrobenzenes 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Dichlorobenzenes Nitroaromatic compounds Aryl chlorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 2,3-dichlorobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Benzoyl - 1,2-dichlorobenzene - Nitroaromatic compound - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen 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: 236.010 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 234.944 Da
• Monoisotopic Mass: 234.944 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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