≥98% 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)(C)NCC(COC1=CC=CC2=C1C(=O)OC2)O.Cl |
|---|---|
| IUPAC Name | 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3H-2-benzofuran-1-one;hydrochloride |
| InChIKey | KTIQCDLYPPAYBF-UHFFFAOYSA-N |
| INCHI | 1S/C15H21NO4.ClH/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12;/h4-6,11,16-17H,7-9H2,1-3H3;1H |
| Molecular Weight | 315.790 |
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 | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | Alkyl aryl ethers Benzenoids Secondary alcohols Lactones Carboxylic acid esters Amino acids and derivatives 1,2-aminoalcohols Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Alkyl aryl ether - Benzenoid - Secondary alcohol - Lactone - Carboxylic acid ester - Amino acid or derivatives - 1,2-aminoalcohol - Oxacycle - Secondary amine - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
| External Descriptors | Not available |
| Molecular Weight | 315.790 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 315.124 Da |
| Monoisotopic Mass | 315.124 Da |
| Topological Polar Surface Area | 67.800 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 339.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
