for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCNCC)I.Cl |
|---|---|
| IUPAC Name | (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-[1,1,2,2-tetradeuterio-2-(ethylamino)ethoxy]phenyl]methanone;hydrochloride |
| InChIKey | OCQPMJVGWGJLLG-ZYMFQSNRSA-N |
| INCHI | 1S/C23H25I2NO3.ClH/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2;/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3;1H/i11D2,12D2; |
| Isomeric SMILES | [2H]C([2H])(C([2H])([2H])OC1=C(C=C(C=C1I)C(=O)C2=C(OC3=CC=CC=C32)CCCC)I)NCC.Cl |
| PubChem CID | 45038854 |
| Molecular Weight | 657.74 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Aryl-phenylketones |
| Alternative Parents | Benzofurans Phenoxy compounds Phenol ethers 3-aroylfurans Benzoyl derivatives Alkyl aryl ethers Iodobenzenes Aryl iodides Heteroaromatic compounds Oxacyclic compounds Dialkylamines Hydrocarbon derivatives Hydrochlorides Organic oxides Organoiodides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl-phenylketone - Benzofuran - Phenoxy compound - Benzoyl - 3-aroylfuran - Phenol ether - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Secondary amine - Amine - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organohalogen compound - Organoiodide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 657.700 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 10 |
| Exact Mass | 656.994 Da |
| Monoisotopic Mass | 656.994 Da |
| Topological Polar Surface Area | 51.500 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 508.000 |
| Isotope Atom Count | 4 |
| 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 | 2 |
![(2-Butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-[1,1,2,2-tetradeuterio-2-(ethylamino)ethoxy]phenyl]methanone;hydrochloride - CAS No(1189960-80-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/B/1/B1262659.jpg)