≥98% 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 | CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl |
|---|---|
| IUPAC Name | bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate |
| InChIKey | KULDXINYXFTXMO-UHFFFAOYSA-N |
| INCHI | 1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3 |
| Isomeric SMILES | CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl |
| PubChem CID | 9454 |
| Molecular Weight | 415.59 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Pyranones and derivatives Dialkyl phosphates Benzenoids Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - 1-benzopyran - Pyranone - Dialkyl phosphate - Aryl chloride - Aryl halide - Organic phosphoric acid derivative - Phosphoric acid ester - Pyran - Alkyl phosphate - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Alkyl chloride - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 415.600 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 413.959 Da |
| Monoisotopic Mass | 413.959 Da |
| Topological Polar Surface Area | 71.100 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 529.000 |
| 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 |
