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Molecule
2,2,2-Trifluoro-1-(3-Nitrophenyl)Ethanone
CAS: 657-15-8 · C8H4F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 657-15-8
- Molecular Formula
- C8H4F3NO3
- Molecular Mass
- 219.12 g/mol
Identifiers
CAS Registry Number
657-15-8
SMILES
O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F
InChI Key
QADCNGZPRUSTJL-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H
Names and Synonyms
- 2,2,2-Trifluoro-1-(3-Nitrophenyl)Ethanone Synonym
- Ethanone, 2,2,2-trifluoro-1-(3-nitrophenyl)- Synonym
- Acetophenone, 2,2,2-trifluoro-3′-nitro- Synonym
- 2,2,2-Trifluoro-1-(3-nitrophenyl)ethanone Synonym
- m-Nitro-α,α,α-trifluoroacetophenone Synonym
- 3′-Nitro-2,2,2-trifluoroacetophenone Synonym
- 3-Nitrotrifluoroacetophenone Synonym
- 1-(3-Nitrophenyl)-2,2,2-trifluoro-ethanone Synonym
- 2,2,2-Trifluoro-1-(3-nitrophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.12 g/mol | CAS Common Chemistry |
| 219.11799999999997 g/mol | RDKit | |
| 219.118 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CC(=C1)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QADCNGZPRUSTJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-59 °C @ Solvent: Diethyl ether, Hexane | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-1-(3-nitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.3398000000000003 | RDKit |
| 2.3398 | RDKit | |
| Molar Refractivity | 43.4819 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 219.014327648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 219.12 g/mol. Edit any field — others recompute live.
