3,5-difluoromandelic acid - ≥97% , CAS No.132741-31-2

CAS: 132741-31-2 Cat. No.: D136087 Fórmula: F₂C₆H₃CH(OH)CO₂H Peso molecular: 188.13 Número EC: 670-875-7

GRADE & PURITY ≥97%

Synonyms

3,5-Difluoromandelicacid | AM20060915 | Benzeneacetic acid, 3,5-difluoro-alpha-hydroxy- | DTXSID10343273 | FT-0601473 | 3,5-Difluoromandelic acid, 97% | (3,5-Difluoro-phenyl)-hydroxy-acetic acid | Z1203161883 | A806491 | 2-(3,5-difluorophenyl)-2-hydroxyac

Storage

Room temperature

Shipped In

Normal

Descripción general

3,5-Difluoromandelic acid is also known as α-hydroxy-3,5-difluorophenylacetic acid. Racemic 3,5-difluoromandelic acid undergoes optical resolution in the presence of (1R,2R)-(-)-pseudoephedrine in isopropanol to afford (S)-form.

Specifications

Sinónimos

3,5-Difluoromandelicacid | AM20060915 | Benzeneacetic acid, 3,5-difluoro-alpha-hydroxy- | DTXSID10343273 | FT-0601473 | 3,5-Difluoromandelic acid, 97% | (3,5-Difluoro-phenyl)-hydroxy-acetic acid | Z1203161883 | A806491 | 2-(3,5-difluorophenyl)-2-hydroxyac

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504759392

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759392

Sonrisas canónicas

C1=C(C=C(C=C1F)F)C(C(=O)O)O

IUPAC Name

2-(3,5-difluorophenyl)-2-hydroxyacetic acid

InChIKey

PHMLPPFFMSRWBK-UHFFFAOYSA-N

INCHI

1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)

Isómeros SMILES

C1=C(C=C(C=C1F)F)C(C(=O)O)O

WGK Alemania

3

Peso molecular

188.13

Reaxy-Rn

10535341

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10535341&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Alpha-hydroxy acid - Aryl fluoride - Aryl halide - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alcohol - Organic oxygen compound - Carbonyl group - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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

• Punto de fusión (°C): 135-139 °C
• Peso molecular: 188.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 188.029 Da
• Monoisotopic Mass: 188.029 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 132741-31-2, the molecular formula is C8H6F2O3, and the molecular weight is 188.13 g/mol. InChIKey PHMLPPFFMSRWBK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.