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Basic Description
| Synonyms | 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol | 453-77-0 | 2,2,2-Trifluoro-1-(3-nitro-phenyl)-ethanol | alpha-(Trifluoromethyl)-3-nitrobenzyl Alcohol | 2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-ol | 2,2,2-TRIFLUORO-1-(3-NITROPHENYL)-ETHANOL | MFCD00615800 | DTXSID60385820 | BC |
|---|---|
| Specifications & Purity | ≥98% |
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 Nitrobenzenes
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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 | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Secondary alcohols Fluorohydrins Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Fluorohydrin - Halohydrin - C-nitro compound - Secondary alcohol - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic zwitterion - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 488194097 |
|---|---|
| IUPAC Name | 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol |
| INCHI | InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H |
| InChIKey | BCYCXBDVLORUCU-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC(=C1)[N+](=O)[O-])C(C(F)(F)F)O |
| Isomeric SMILES | C1=CC(=CC(=C1)[N+](=O)[O-])C(C(F)(F)F)O |
| PubChem CID | 2844842 |
| Molecular Weight | 221.13 |
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 |
|---|---|---|---|
 J2219643 |
Certificate of Analysis | Aug 10, 2022 | T489588 |
| J2219779 |
Certificate of Analysis | Aug 10, 2022 | T489588 |
| C2519745 |
Certificate of Analysis | Aug 10, 2022 | T489588 |
| J2219637 |
Certificate of Analysis | Aug 10, 2022 | T489588 |
Chemical and Physical Properties
| Boil Point(°C) | 289.0±40.0 °C |
|---|---|
| Melt Point(°C) | 50.6-52.2 °C |
| Molecular Weight | 221.130 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Exact Mass | 221.03 Da |
| Monoisotopic Mass | 221.03 Da |
| Topological Polar Surface Area | 66.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 238.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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