2,5-Difluoromandelic acid - ≥96% , CAS No.207853-61-0

CAS: 207853-61-0 Cat. No.: D168491 Fórmula: C₈H₆F₂O₃ Peso molecular: 188.132 Número EC: 670-874-1

GRADE & PURITY ≥96%

Synonyms

PATKDMCCMCSATF-UHFFFAOYSA-N | EN300-1850247 | A814894 | 2,5-Difluoromandelicacid | FT-0610361 | SCHEMBL1668569 | 2,5-Difluoromandelic acid | SY314736 | (2,5-Difluorophenyl)(hydroxy)acetic acid # | AKOS009158212 | 2,5-Difluoro-a-hydroxybenzeneacetic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PATKDMCCMCSATF-UHFFFAOYSA-N | EN300-1850247 | A814894 | 2,5-Difluoromandelicacid | FT-0610361 | SCHEMBL1668569 | 2,5-Difluoromandelic acid | SY314736 | (2,5-Difluorophenyl)(hydroxy)acetic acid # | AKOS009158212 | 2,5-Difluoro-a-hydroxybenzeneacetic acid |

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1F)C(C(=O)O)O)F
• IUPAC Name: 2-(2,5-difluorophenyl)-2-hydroxyacetic acid
• InChIKey: PATKDMCCMCSATF-UHFFFAOYSA-N
• INCHI: 1S/C8H6F2O3/c9-4-1-2-6(10)5(3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• Isómeros SMILES: C1=CC(=C(C=C1F)C(C(=O)O)O)F
• Peso molecular: 188.132
• Reaxy-Rn: 36695235
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36695235&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): 110-113°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: 198.000
• 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 ≥96% 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 207853-61-0, the molecular formula is C8H6F2O3, and the molecular weight is 188.132 g/mol. InChIKey PATKDMCCMCSATF-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.