| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:03:06 UTC |
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| Update Date | 2016-11-09 01:13:58 UTC |
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| Accession Number | CHEM009338 |
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| Identification |
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| Common Name | ethyl 2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate |
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| Class | Small Molecule |
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| Description | Tris(pentafluorophenyl)borane, sometimes referred to as "BCF", is the chemical compound (C6F5)3B. It is a white, volatile solid. The molecule consists of three pentafluorophenyl groups attached in a "paddle-wheel" manner to a central boron atom; the BC3 core is planar. It has been described as the “ideal Lewis acid” because of its versatility and the relative inertness of the B-C bonds. Related fluoro-substituted boron compounds, such as those containing B-CF3 groups, decompose with formation of B-F bonds. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Tris(pentafluorophenyl)borane | MeSH |
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| Chemical Formula | C18BF15 |
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| Average Molecular Mass | 511.980 g/mol |
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| Monoisotopic Mass | 511.985 g/mol |
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| CAS Registry Number | 1109-15-5 |
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| IUPAC Name | tris(2,3,4,5,6-pentafluorophenyl)borane |
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| Traditional Name | tris(2,3,4,5,6-pentafluorophenyl)borane |
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| SMILES | FC1=C(F)C(F)=C(B(C2=C(F)C(F)=C(F)C(F)=C2F)C2=C(F)C(F)=C(F)C(F)=C2F)C(F)=C1F |
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| InChI Identifier | InChI=1S/C18BF15/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25 |
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| InChI Key | OBAJXDYVZBHCGT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Halobenzenes |
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| Direct Parent | Fluorobenzenes |
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| Alternative Parents | |
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| Substituents | - Fluorobenzene
- Aryl halide
- Aryl fluoride
- Organic metalloid salt
- Hydrocarbon derivative
- Organic salt
- Organofluoride
- Organoboron compound
- Organohalogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-03di-0000090000-8ae15b69f0f6a36c4733 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0000090000-8ae15b69f0f6a36c4733 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0000090000-8ae15b69f0f6a36c4733 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000090000-edc1deb2333e6042cb6b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000090000-edc1deb2333e6042cb6b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000090000-edc1deb2333e6042cb6b | 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 | Tris(pentafluorophenyl)borane |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 582056 |
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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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