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3-(Trifluoromethyl)-5-Nitrophenol
CAS: 349-57-5 | C7H4F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
349-57-5
Molecular Formula:
C7H4F3NO3
Molecular Mass:
207.11 g/mol
Names and Synonyms:
3-(Trifluoromethyl)-5-Nitrophenol
Phenol, 3-nitro-5-(trifluoromethyl)-
m-Cresol, α,α,α-trifluoro-5-nitro-
3-Nitro-5-(trifluoromethyl)phenol
3-(Trifluoromethyl)-5-nitrophenol
3-Nitro-5-trifluoromethylphenol
Identifiers:
SMILES:
O=[N+]([O-])c1cc(O)cc(C(F)(F)F)c1
InChI:
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(11(13)14)3-6(12)2-4/h1-3,12H
Key Properties
Melting Point
92 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.11 g/mol | CAS Common Chemistry |
| 207.10699999999994 g/mol | RDKit | |
| 207.014327648 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(O)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(11(13)14)3-6(12)2-4/h1-3,12H | CAS Common Chemistry |
| InChI Key | InChIKey=JDIAMHNYAPDMRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)-5-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 2.3191999999999995 | RDKit |
| Molar Refractivity | 39.76320000000001 | RDKit |
