2,4-Difluoro-5-hydroxybenzoic acid - ≥98% , CAS No.91659-22-2

CAS: 91659-22-2 Cat. No.: D1237400 分子式: C₇H₄F₂O₃ 分子量: 174.1

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=C(C(=CC(=C1O)F)F)C(=O)O
• IUPAC Name: 2,4-difluoro-5-hydroxybenzoic acid
• InChIKey: IWLGKUJNINMMEC-UHFFFAOYSA-N
• INCHI: 1S/C7H4F2O3/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,10H,(H,11,12)
• 分子量: 174.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds P-fluorophenols O-fluorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Fluorobenzenes Aryl fluorides Vinylogous halides Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 4-halophenol - 2-halophenol - 1-carboxy-2-haloaromatic compound - 2-fluorophenol - 4-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

化学的性質と物理的性質

• 分子量: 174.100 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 174.013 Da
• Monoisotopic Mass: 174.013 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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