Methyl 2-amino-4-fluoro-5-hydroxybenzoate - ≥95% , CAS No.1113049-61-8

CAS: 1113049-61-8 Cat. No.: M734032 Peso molecular: 185.15 Número EC: 996-894-3 PubChem CID: 56924399

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1N)F)O
• IUPAC Name: methyl 2-amino-4-fluoro-5-hydroxybenzoate
• InChIKey: FSUONMUAAVMIJC-UHFFFAOYSA-N
• INCHI: 1S/C8H8FNO3/c1-13-8(12)4-2-7(11)5(9)3-6(4)10/h2-3,11H,10H2,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1N)F)O
• PubChem CID: 56924399
• Peso molecular: 185.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: 4-halobenzoic acids and derivatives Aminobenzoic acids and derivatives p-Aminophenols O-fluorophenols Aniline and substituted anilines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Vinylogous amides Methyl esters Amino acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminobenzoic acid or derivatives - 2-halophenol - 2-fluorophenol - Benzoyl - P-aminophenol - Aniline or substituted anilines - Aminophenol - Fluorobenzene - Phenol - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl fluoride - Methyl ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organonitrogen compound - Amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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: 185.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 185.049 Da
• Monoisotopic Mass: 185.049 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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