≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,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 46 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC(=CC(=C1)N)CCC(=O)O.Cl |
|---|---|
| InChIKey | QBOBODDISCLHPG-UHFFFAOYSA-N |
| INCHI | 1S/C9H11NO2.ClH/c10-8-3-1-2-7(6-8)4-5-9(11)12;/h1-3,6H,4-5,10H2,(H,11,12);1H |
| Isomeric SMILES | C1=CC(=CC(=C1)N)CCC(=O)O.Cl |
| Alternate CAS | 1664-54-6 |
| Molecular Weight | 201.65 |
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 | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
| Sensitivity | Moisture sensitive |
|---|---|
| Melt Point(°C) | 191 °C |
| Molecular Weight | 201.650 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 201.056 Da |
| Monoisotopic Mass | 201.056 Da |
| Topological Polar Surface Area | 63.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 159.000 |
| 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 | 2 |
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