3，5-Difluoro-4-isopropoxybenzoic acid - ≥97% , CAS No.1344109-54-1

CAS: 1344109-54-1 Cat. No.: D692942 PubChem CID: 63183706

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: CC(C)OC1=C(C=C(C=C1F)C(=O)O)F
• IUPAC Name: 3,5-difluoro-4-propan-2-yloxybenzoic acid
• InChIKey: SEOBUACMSAPVJE-UHFFFAOYSA-N
• INCHI: 1S/C10H10F2O3/c1-5(2)15-9-7(11)3-6(10(13)14)4-8(9)12/h3-5H,1-2H3,(H,13,14)
• Isómeros SMILES: CC(C)OC1=C(C=C(C=C1F)C(=O)O)F
• PubChem CID: 63183706

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers Aryl fluorides Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: 216.180 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 216.06 Da
• Monoisotopic Mass: 216.06 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• 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