4-Amino-3-chloro-5-nitrobenzoic acid - ≥97% , CAS No.37902-01-5

CAS: 37902-01-5 Cat. No.: A1051113 Molecular Weight: 216.58 EC Number: 117-263-3 PubChem CID: 54858962

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)C(=O)O
• IUPAC Name: 4-amino-3-chloro-5-nitrobenzoic acid
• InChIKey: RYHFFQWATLLGPV-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN2O4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,9H2,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)C(=O)O
• PubChem CID: 54858962
• Molecular Weight: 216.58

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: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Primary amines Organic zwitterions Organochlorides Organopnictogen compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 3-halobenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Benzoic acid - Benzoyl - Nitroaromatic compound - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Amino acid or derivatives - Amino acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organochloride - 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: 216.580 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 215.994 Da
• Monoisotopic Mass: 215.994 Da
• Topological Polar Surface Area: 109.000 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