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Basic Description
| Synonyms | 1-bromo-4-[(trifluoromethyl)sulfonyl]benzene | 312-20-9 | 1-Bromo-4-((trifluoromethyl)sulfonyl)benzene | 1-bromo-4-(trifluoromethylsulfonyl)benzene | 1-bromo-4-trifluoromethanesulfonylbenzene | MFCD00474580 | NSC174223 | Benzene, 1-bromo-4-[(trifluoromethyl)sulfonyl]- | |
|---|---|
| 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 Benzenesulfonyl compounds
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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 | Benzenesulfonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonyl compounds |
| Alternative Parents | Bromobenzenes Aryl bromides Sulfones Trihalomethanes Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfonyl - Sulfone - Trihalomethane - Alkyl fluoride - Organosulfur compound - Organofluoride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. |
| External Descriptors | Not available |
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Names and Identifiers
| IUPAC Name | 1-bromo-4-(trifluoromethylsulfonyl)benzene |
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| INCHI | InChI=1S/C7H4BrF3O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H |
| InChIKey | BRNFLBCPGQCBQQ-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC=C1S(=O)(=O)C(F)(F)F)Br |
| Isomeric SMILES | C1=CC(=CC=C1S(=O)(=O)C(F)(F)F)Br |
| Molecular Weight | 289.07 |
| Reaxy-Rn | 2417492 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2417492&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 | 289.070 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 287.907 Da |
| Monoisotopic Mass | 287.907 Da |
| Topological Polar Surface Area | 42.500 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| 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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