≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)(CCOC1=C(C=NN(C1=O)C2=CC(=C(C=C2)F)F)C3=CC=C(C=C3)S(=O)(=O)C)O |
|---|---|
| IUPAC Name | 2-(3,4-difluorophenyl)-4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)pyridazin-3-one |
| InChIKey | XNTLXAUHLBBEKP-UHFFFAOYSA-N |
| INCHI | 1S/C22H22F2N2O5S/c1-22(2,28)10-11-31-20-17(14-4-7-16(8-5-14)32(3,29)30)13-25-26(21(20)27)15-6-9-18(23)19(24)12-15/h4-9,12-13,28H,10-11H2,1-3H3 |
| Molecular Weight | 464.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyridazines and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyridazines |
| Alternative Parents | Benzenesulfonyl compounds Pyridazinones Fluorobenzenes Alkyl aryl ethers Aryl fluorides Tertiary alcohols Sulfones Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyridazine - Benzenesulfonyl group - Alkyl aryl ether - Fluorobenzene - Halobenzene - Pyridazinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Sulfone - Sulfonyl - Lactam - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 464.500 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 464.122 Da |
| Monoisotopic Mass | 464.122 Da |
| Topological Polar Surface Area | 105.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 860.000 |
| 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 |
