2,4-Difluorophenylacetic acid - ≥99% , CAS No.81228-09-3

CAS: 81228-09-3 Cat. No.: D122860 Summenformel: F₂C₆H₃CH₂CO₂H Molekulargewicht: 172.13 Beilstein Registry Number: 3649727 EG-Nummer: 279-709-4

GRADE & PURITY ≥99%

Synonyms

(2,4-difluorophenyl)acetic acid | (2,4-difluoro-phenyl)acetic acid | 2,4-Difluorophenylaceticacid | 2,4-difluorophenyl acetic acid | Z362118706 | A9987 | MFCD00009999 | Benzeneacetic acid, 2,4-difluoro- | QPKZIGHNRLZBCL-UHFFFAOYSA- | PS-8679 | SY017050 |

Storage

Room temperature

Shipped In

Normal

Übersicht

Product Application

2,4-Difluorophenylacetic acid has been used in the synthesis of nonpolar peptide nucleic acid monomers containing fluoroaromatics (F-PNA).

Specifications

Synonyme

(2,4-difluorophenyl)acetic acid | (2,4-difluoro-phenyl)acetic acid | 2,4-Difluorophenylaceticacid | 2,4-difluorophenyl acetic acid | Z362118706 | A9987 | MFCD00009999 | Benzeneacetic acid, 2,4-difluoro- | QPKZIGHNRLZBCL-UHFFFAOYSA- | PS-8679 | SY017050 |

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 504756939
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756939
• Kanonisches Lächeln: C1=CC(=C(C=C1F)F)CC(=O)O
• IUPAC Name: 2-(2,4-difluorophenyl)acetic acid
• InChIKey: QPKZIGHNRLZBCL-UHFFFAOYSA-N
• INCHI: 1S/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
• Isomere SMILES: C1=CC(=C(C=C1F)F)CC(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 172.13
• Beilstein: 3649727
• Reaxy-Rn: 3649727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3649727&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 117-119°C
• Molekulargewicht: 172.130 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.034 Da
• Monoisotopic Mass: 172.034 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% 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 81228-09-3, the molecular formula is C8H6F2O2, and the molecular weight is 172.13 g/mol. InChIKey QPKZIGHNRLZBCL-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.