S-Diclofenac - ≥99% , CAS No.912758-00-0

CAS: 912758-00-0 Cat. No.: S1346300 Formula: C₂₃H₁₅Cl₂NO₂S₃ Peso molecolare: 504.5

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged,Desiccated

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C(=C1)CC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)NC4=C(C=CC=C4Cl)Cl
• IUPAC Name: [4-(5-sulfanylidenedithiol-3-yl)phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
• InChIKey: BRDUXOHVEZVAHI-UHFFFAOYSA-N
• INCHI: 1S/C23H15Cl2NO2S3/c24-17-5-3-6-18(25)23(17)26-19-7-2-1-4-15(19)12-21(27)28-16-10-8-14(9-11-16)20-13-22(29)31-30-20/h1-11,13,26H,12H2
• Peso molecolare: 504.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Dichlorobenzenes Primary aromatic amines 1,2-dithiole-3-thiones Aryl chlorides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Secondary amines Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Aniline or substituted anilines - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,2-dithiole-3-thione - Primary aromatic amine - Heteroaromatic compound - Dithiole - 1,2-dithiole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

• Peso molecolare: 504.500 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 502.964 Da
• Monoisotopic Mass: 502.964 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 674.000
• 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

Domande frequenti

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 2–8 °C, desiccated, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. 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 912758-00-0, the molecular formula is C23H15Cl2NO2S3, and the molecular weight is 504.5 g/mol. InChIKey BRDUXOHVEZVAHI-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.