3-(Difluoromethoxy)-4-methoxybenzoic acid - ≥97% , CAS No.162401-65-2

CAS: 162401-65-2 Cat. No.: D1332634 Peso molecular: 218.15 Número EC: 851-038-7 PubChem CID: 19705410

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)O)OC(F)F
• IUPAC Name: 3-(difluoromethoxy)-4-methoxybenzoic acid
• InChIKey: DDERGTQRHJFPCR-UHFFFAOYSA-N
• INCHI: 1S/C9H8F2O4/c1-14-6-3-2-5(8(12)13)4-7(6)15-9(10)11/h2-4,9H,1H3,(H,12,13)
• Isómeros SMILES: COC1=C(C=C(C=C1)C(=O)O)OC(F)F
• PubChem CID: 19705410
• Peso molecular: 218.15

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: Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - 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: 218.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 218.039 Da
• Monoisotopic Mass: 218.039 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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