4-Amino-2-cyanobenzoic acid - ≥96% , CAS No.1369820-01-8

CAS: 1369820-01-8 Cat. No.: A1017990 Peso molecular: 162.150 Número EC: 881-754-5

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1N)C#N)C(=O)O
• IUPAC Name: 4-amino-2-cyanobenzoic acid
• InChIKey: IOOPOUVWODSDLW-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3H,10H2,(H,11,12)
• Peso molecular: 162.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Benzonitriles 1-carboxy-2-haloaromatic compounds Branched fatty acids Unsaturated fatty acids Amino acids Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Benzonitrile - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Amino acid - Amino acid or derivatives - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 162.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 230.000
• 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