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Basic Description
| Synonyms | A9796 | MFCD00001775 | Cyanopentafluorobenzene | AMY12529 | SCHEMBL250738 | STL373473 | BBL027355 | Pentafluorocyanobenzene | EN300-116183 | 2,3,4,5,6-Pentafluorobenzonitrile | Q63396417 | YXWJGZQOGXGSSC-UHFFFAOYSA- | DTXSID9061126 | EINECS 212-259-9 | P0 |
|---|---|
| Specifications & Purity | ≥98% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Benzonitriles
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Fluorobenzenes Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzonitrile - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 504754457 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504754457 |
| IUPAC Name | 2,3,4,5,6-pentafluorobenzonitrile |
| INCHI | InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10 |
| InChIKey | YXWJGZQOGXGSSC-UHFFFAOYSA-N |
| Smiles | C(#N)C1=C(C(=C(C(=C1F)F)F)F)F |
| Isomeric SMILES | C(#N)C1=C(C(=C(C(=C1F)F)F)F)F |
| WGK Germany | 3 |
| Molecular Weight | 193.07 |
| Beilstein | 1913453 |
| Reaxy-Rn | 1913453 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1913453&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2323044 |
Certificate of Analysis | Aug 25, 2023 | P298695 |
| H2323041 |
Certificate of Analysis | Aug 25, 2023 | P298695 |
| J1928159 |
Certificate of Analysis | Aug 04, 2023 | P298695 |
| D23261260 |
Certificate of Analysis | May 09, 2023 | P298695 |
| J2213170 |
Certificate of Analysis | Oct 14, 2022 | P298695 |
| L1805074 |
Certificate of Analysis | Sep 21, 2022 | P298695 |
Chemical and Physical Properties
| Refractive Index | 1.4425 |
|---|---|
| Flash Point(°F) | 84.2 °F |
| Flash Point(°C) | 29°C(84°F) |
| Boil Point(°C) | 161-162°C |
| Melt Point(°C) | 1-2°C |
| Molecular Weight | 193.070 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 0 |
| Exact Mass | 192.995 Da |
| Monoisotopic Mass | 192.995 Da |
| Topological Polar Surface Area | 23.800 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
Solution Calculators
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