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

CAS: 132741-31-2 Cat. No.: D136087 Formula: F₂C₆H₃CH(OH)CO₂H Peso molecolare: 188.13 Numero 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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504759392
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759392
• Sorrisi canonici: 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)
• Isomeri SMILES: C1=C(C=C(C=C1F)F)C(C(=O)O)O
• WGK Germania: 3
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 135-139 °C
• Peso molecolare: 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

Domande frequenti

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.