Ocarocoxib - ≥99% , CAS No.215122-22-8

CAS: 215122-22-8 Cat. No.: O978188 Formula: C₁₂H₆F₆O₄ Molecular Weight: 328.160

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1OC(F)(F)F)C=C(C(O2)C(F)(F)F)C(=O)O
• IUPAC Name: 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
• InChIKey: CSOISVJKLBMNCK-UHFFFAOYSA-N
• INCHI: 1S/C12H6F6O4/c13-11(14,15)9-7(10(19)20)4-5-3-6(22-12(16,17)18)1-2-8(5)21-9/h1-4,9H,(H,19,20)
• Molecular Weight: 328.160

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Phenol ethers Alkyl aryl ethers Trihalomethanes Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Phenol ether - Alkyl aryl ether - Benzenoid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

• Molecular Weight: 328.160 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 328.017 Da
• Monoisotopic Mass: 328.017 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 469.000
• 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

Frequently Asked Questions

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 215122-22-8, the molecular formula is C12H6F6O4, and the molecular weight is 328.160 g/mol. InChIKey CSOISVJKLBMNCK-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.