3-Cyano-2-fluoro-4-methoxybenzoic acid - ≥97% , CAS No.840481-53-0

CAS: 840481-53-0 Cat. No.: C993464 Peso molecular: 195.150 Número EC: 874-764-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C(C=C1)C(=O)O)F)C#N
• IUPAC Name: 3-cyano-2-fluoro-4-methoxybenzoic acid
• InChIKey: XYCJVYVIYGWZFO-UHFFFAOYSA-N
• INCHI: 1S/C9H6FNO3/c1-14-7-3-2-5(9(12)13)8(10)6(7)4-11/h2-3H,1H3,(H,12,13)
• Peso molecular: 195.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Benzonitriles Alkyl aryl ethers Fluorobenzenes Aryl fluorides Vinylogous halides Nitriles Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Methoxybenzene - Benzonitrile - Benzoyl - 1-carboxy-2-haloaromatic compound - Phenol ether - Anisole - Phenoxy compound - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Cyanide - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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: 195.150 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 195.033 Da
• Monoisotopic Mass: 195.033 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 272.000
• 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