Back to Search
Molecule
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
Identifiers
CAS Registry Number
349-57-5
SMILES
O=[N+]([O-])c1cc(O)cc(C(F)(F)F)c1
InChI Key
JDIAMHNYAPDMRB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(11(13)14)3-6(12)2-4/h1-3,12H
Names and Synonyms
- 3-(Trifluoromethyl)-5-Nitrophenol Synonym
- Phenol, 3-nitro-5-(trifluoromethyl)- Synonym
- m-Cresol, α,α,α-trifluoro-5-nitro- Synonym
- 3-Nitro-5-(trifluoromethyl)phenol Synonym
- 3-(Trifluoromethyl)-5-nitrophenol Synonym
- 3-Nitro-5-trifluoromethylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.11 g/mol | CAS Common Chemistry |
| 207.10699999999994 g/mol | RDKit | |
| 207.107 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.3191999999999995 | RDKit |
| 2.3192 | RDKit | |
| Molar Refractivity | 39.76320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 207.014327648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 207.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3NO3.
