Fluoroacetic acid
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CAS Number 144-49-0
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Catalog Number io-2407
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Classification Acids
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Molecular Weight 78.0400
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SMILES C(C(=O)O)F
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Fluoroacetic acid is a haloacetic acid that is acetic acid in which one of the methyl hydrogens is substituted by fluorine. It has a role as an EC 4.2.1.3 (aconitate hydratase) inhibitor. It is an organofluorine compound and a haloacetic acid. It is a conjugate acid of a fluoroacetate.
| 1 | FLUOROACETIC ACID |
| 2 | 2-Fluoroacetic acid |
| 3 | Cymonic acid |
| 4 | Gifblaar poison |
| 5 | Monofluoroacetic acid |
| Molecular Formula | C2H3FO2 |
|---|---|
| Canonical SMILES | C(C(=O)O)F |
| Isomeric SMILES | C(C(=O)O)F |
| Molecular Weight | 78.0400 |
| InChIKey | QEWYKACRFQMRMB-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5) |
| XLogP | 0.2000 |
| ExactMass | 78.0117 |
| MonoisotopicMass | 78.0117 |
| TPSA | 37.3000 |
| Complexity | 42.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 5 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 17364 |
| PatentFamilyCount | 9273 |
| LiteratureCount | 852 |
