| Canonical Smiles | C1=CC(=CC(=C1)Cl)C(CC(=O)O)O |
|---|---|
| IUPAC Name | (3S)-3-(3-chlorophenyl)-3-hydroxypropanoic acid |
| InChIKey | SUGIWOQOKKWXRH-QMMMGPOBSA-N |
| INCHI | 1S/C9H9ClO3/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1 |
| Isomeric SMILES | C1=CC(=CC(=C1)Cl)[C@H](CC(=O)O)O |
| PubChem CID | 21093398 |
| Molecular Weight | 200.62 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Chlorobenzenes Beta hydroxy acids and derivatives Aryl chlorides Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Beta-hydroxy acid - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Aryl chloride - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organochloride - Carbonyl group - Alcohol - Organooxygen compound - Organic oxygen compound - Aromatic alcohol - Hydrocarbon derivative - 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 |
| Molecular Weight | 200.620 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 200.024 Da |
| Monoisotopic Mass | 200.024 Da |
| Topological Polar Surface Area | 57.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 184.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
