α,α-Difluorophenylacetic acid - ≥97% , CAS No.360-03-2

CAS: 360-03-2 Cat. No.: D108012 Formula: C₈H₆F₂O₂ Molecular Weight: 172.13 EC Number: 623-610-4

GRADE & PURITY ≥97%

Synonyms

PS-8681 | SY006827 | alpha,alpha-difluorobenzeneacetic acid | alpha , alpha -Difluorophenylacetic acid | AMY14759 | Maybridge1_002109 | alpha,alpha-Difluorophenylacetic acid, 97% | AB06356 | PhCF2CO2H | SCHEMBL354556 | 2,2-Difluoro-2-phenylacetic acid; Di

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-8681 | SY006827 | alpha,alpha-difluorobenzeneacetic acid | alpha , alpha -Difluorophenylacetic acid | AMY14759 | Maybridge1_002109 | alpha,alpha-Difluorophenylacetic acid, 97% | AB06356 | PhCF2CO2H | SCHEMBL354556 | 2,2-Difluoro-2-phenylacetic acid; Di

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Canonical Smiles

C1=CC=C(C=C1)C(C(=O)O)(F)F

IUPAC Name

2,2-difluoro-2-phenylacetic acid

InChIKey

PFKSLFZFBCIJOI-UHFFFAOYSA-N

INCHI

1S/C8H6F2O2/c9-8(10,7(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)

Isomeric SMILES

C1=CC=C(C=C1)C(C(=O)O)(F)F

WGK Germany

3

Molecular Weight

172.13

Reaxy-Rn

2209615

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209615&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Chemical and Physical Properties

• x_melt_point_char: 65-75°C
• Molecular Weight: 172.130 g/mol
• XLogP3: 2.100
• 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: 174.000
• 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

Frequently Asked Questions

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 360-03-2, the molecular formula is C8H6F2O2, and the molecular weight is 172.13 g/mol. InChIKey PFKSLFZFBCIJOI-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.