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Basic Description
| Synonyms | 3-(Trifluoromethyl)benzoyl fluoride | 328-99-4 | m-Trifluoromethylbenzoyl fluoride | Benzoyl fluoride, 3-(trifluoromethyl)- | m-(Trifluoromethyl)benzoyl fluoride | ZFQ5U94P9E | NSC-93822 | MFCD00018047 | UNII-ZFQ5U94P9E | EINECS 206-340-8 | NSC 93822 | 3-(Trifluoromethyl)-benz |
|---|---|
| Storage Temp | Room temperature |
| 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 Trifluoromethylbenzenes
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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 | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Benzoic acids and derivatives Benzoyl derivatives Acyl fluorides Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl fluoride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | 3-(trifluoromethyl)benzoyl fluoride |
|---|---|
| INCHI | InChI=1S/C8H4F4O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H |
| InChIKey | LTHOSILCKUBBIS-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC(=C1)C(F)(F)F)C(=O)F |
| Isomeric SMILES | C1=CC(=CC(=C1)C(F)(F)F)C(=O)F |
| Molecular Weight | 192.114 |
| Reaxy-Rn | 2049240 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049240&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 192.110 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 192.02 Da |
| Monoisotopic Mass | 192.02 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 199.000 |
| 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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