Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 2 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)OCCN(CC)CC)I |
|---|---|
| IUPAC Name | (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone |
| InChIKey | IYIKLHRQXLHMJQ-UHFFFAOYSA-N |
| INCHI | 1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 |
| Isomeric SMILES | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I |
| Molecular Weight | 645.32 |
| Reaxy-Rn | 1271711 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1271711&ln= |
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 | 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 Benzoyl derivatives 3-aroylfurans Iodobenzenes Alkyl aryl ethers Aryl iodides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl-phenylketone - Benzofuran - Phenol ether - 3-aroylfuran - Benzoyl - Phenoxy compound - Alkyl aryl ether - Halobenzene - Iodobenzene - Benzenoid - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Heteroaromatic compound - Furan - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Organoheterocyclic compound - Ether - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - 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 | tertiary amino compound - organoiodine compound - 1-benzofurans - aromatic ketone |
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| Molecular Weight | 645.300 g/mol |
|---|---|
| XLogP3 | 7.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Exact Mass | 645.024 Da |
| Monoisotopic Mass | 645.024 Da |
| Topological Polar Surface Area | 42.700 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 547.000 |
| 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 |
| 1. Li Hao-Wen, Hua Xin, Long Yi-Tao. (2019) Graphene quantum dots enhanced ToF-SIMS for single-cell imaging. ANALYTICAL AND BIOANALYTICAL CHEMISTRY, 411 (18): (4025-4030). [PMID:30796482] [10.1007/s00216-019-01686-5] |
| 2. Xiao Li, Xuanwei Li, Caixia Yan, Yaokun Xia, Keke Huang, Jia Chen. (2026) Hollow fiber liquid-phase microextraction based on restricted-access alkyl carboxylic acid–hexafluoroisopropanol supramolecular solvent for the determination of antiarrhythmic drugs in human plasma. MICROCHEMICAL JOURNAL, [PMID:] [10.1016/j.microc.2026.118319] |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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