| Canonical Smiles | C(C(C(=O)O)C(F)(F)F)O |
|---|---|
| IUPAC Name | 3,3,3-trifluoro-2-(hydroxymethyl)propanoic acid |
| InChIKey | PKKMMANRRSONBS-UHFFFAOYSA-N |
| INCHI | 1S/C4H5F3O3/c5-4(6,7)2(1-8)3(9)10/h2,8H,1H2,(H,9,10) |
| Isomeric SMILES | C(C(C(=O)O)C(F)(F)F)O |
| PubChem CID | 2775126 |
| Molecular Weight | 158.08 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alcohol - Carbonyl group - Organic oxygen compound - Alkyl halide - Primary alcohol - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
| External Descriptors | Not available |
| Boil Point(°C) | 96-97°/25mm |
|---|---|
| Molecular Weight | 158.080 g/mol |
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 158.019 Da |
| Monoisotopic Mass | 158.019 Da |
| Topological Polar Surface Area | 57.500 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 130.000 |
| 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 | 1 |
