2-Amino-3-nitrobenzoyl chloride - ≥98% , CAS No.131645-73-3

CAS: 131645-73-3 Cat. No.: A930775 Molecular Weight: 200.58 PubChem CID: 21251967

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)[N+](=O)[O-])N)C(=O)Cl
• IUPAC Name: 2-amino-3-nitrobenzoyl chloride
• InChIKey: DFCTXLDYBJXCDH-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN2O3/c8-7(11)4-2-1-3-5(6(4)9)10(12)13/h1-3H,9H2
• Isomeric SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])N)C(=O)Cl
• PubChem CID: 21251967
• Molecular Weight: 200.58

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: Aminobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Primary amines Organooxygen compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Vinylogous amide - C-nitro compound - Organic nitro compound - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Acyl chloride - Organic oxoazanium - Organic salt - Organooxygen compound - Organonitrogen compound - Organochloride - Primary amine - Organohalogen compound - Organic oxide - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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: 200.580 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 199.999 Da
• Monoisotopic Mass: 199.999 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• 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