| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:29:34 UTC |
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| Update Date | 2016-11-09 01:14:17 UTC |
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| Accession Number | CHEM010882 |
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| Identification |
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| Common Name | Propanoyl fluoride, 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)- |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C6F12O2 |
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| Average Molecular Mass | 332.045 g/mol |
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| Monoisotopic Mass | 331.971 g/mol |
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| CAS Registry Number | 2062-98-8 |
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| IUPAC Name | 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl fluoride |
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| Traditional Name | 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl fluoride |
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| SMILES | FC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C6F12O2/c7-1(19)2(8,4(11,12)13)20-6(17,18)3(9,10)5(14,15)16 |
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| InChI Key | BCLQALQSEBVVAD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyl fluorides. These are organic compounds containing the functional group -CO-F. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Acyl halides |
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| Sub Class | Acyl fluorides |
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| Direct Parent | Acyl fluorides |
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| Alternative Parents | |
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| Substituents | - Acyl fluoride
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organofluoride
- Carbonyl group
- Alkyl halide
- Alkyl fluoride
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-029t-0907000000-18b55f4a66ae119da944 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0209000000-5c75bb09f72452014223 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-2900000000-79fb20099b778ed26594 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 102740 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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