≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated Ships Normal 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 | C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=CC=C3)C(=O)O |
|---|---|
| IUPAC Name | 3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid |
| InChIKey | LOEQJTGFMWZFBM-UHFFFAOYSA-N |
| INCHI | 1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21) |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=CC=C3)C(=O)O |
| PubChem CID | 25131906 |
| Molecular Weight | 280.28 |
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 | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Phthalazines |
| Direct Parent | Phthalazinones |
| Alternative Parents | Benzoic acids Benzoyl derivatives Pyridazinones Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalazinone - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyridazinone - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Lactam - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group. |
| External Descriptors | Not available |
| Molecular Weight | 280.280 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 280.085 Da |
| Monoisotopic Mass | 280.085 Da |
| Topological Polar Surface Area | 78.800 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 460.000 |
| 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 |
