≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged Ships Wet ice 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.
| ALogP | 2.2 |
|---|
| Canonical Smiles | COC(=O)C1=CC(=C(C=C1)N)C(=O)O |
|---|---|
| InChIKey | XIGSLVIYSSSYNA-UHFFFAOYSA-N |
| INCHI | 1S/C9H9NO4/c1-14-9(13)5-2-3-7(10)6(4-5)8(11)12/h2-4H,10H2,1H3,(H,11,12) |
| Isomeric SMILES | COC(=O)C1=CC(=C(C=C1)N)C(=O)O |
| PubChem CID | 13105036 |
| Molecular Weight | 195.17 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Phthalic acid and derivatives - Phthalate esters |
| Direct Parent | m-Phthalate esters |
| Alternative Parents | M-phthalic acid and derivatives Benzoic acid esters Aminobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Methyl esters Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Meta-phthalic acid ester - Meta_phthalic_acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid - Aniline or substituted anilines - Benzoyl - Vinylogous amide - Methyl ester - Amino acid or derivatives - Amino acid - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. |
| External Descriptors | Not available |
| Molecular Weight | 195.170 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 195.053 Da |
| Monoisotopic Mass | 195.053 Da |
| Topological Polar Surface Area | 89.600 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 241.000 |
| 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 |
B2626225