2,2-Difluoro-3-hydroxy-3-methylbutanoic acid - ≥95% , CAS No.15080-23-6

CAS: 15080-23-6 Cat. No.: D1027407 Formula: C₅H₈F₂O₃ Peso molecolare: 154.110 Numero EC: 858-538-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC(C)(C(C(=O)O)(F)F)O
• IUPAC Name: 2,2-difluoro-3-hydroxy-3-methylbutanoic acid
• InChIKey: NVFCMUVYZLXDKX-UHFFFAOYSA-N
• INCHI: 1S/C5H8F2O3/c1-4(2,10)5(6,7)3(8)9/h10H,1-2H3,(H,8,9)
• Peso molecolare: 154.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Halogenated fatty acids
• Alternative Parents: Short-chain hydroxy acids and derivatives Methyl-branched fatty acids Hydroxy fatty acids Tertiary alcohols Alpha-halocarboxylic acids Fluorohydrins Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Halogenated fatty acid - Hydroxy fatty acid - Short-chain hydroxy acid - Methyl-branched fatty acid - Alpha-halocarboxylic acid - Tertiary alcohol - Alpha-halocarboxylic acid or derivatives - Fluorohydrin - Halohydrin - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Organofluoride - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 154.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 154.044 Da
• Monoisotopic Mass: 154.044 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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