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2-Nitro-4-(Trifluoromethyl)Phenol
CAS: 400-99-7 | C7H4F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400-99-7
Molecular Formula:
C7H4F3NO3
Molecular Mass:
207.11 g/mol
Names and Synonyms:
2-Nitro-4-(Trifluoromethyl)Phenol
Phenol, 2-nitro-4-(trifluoromethyl)-
p-Cresol, α,α,α-trifluoro-2-nitro-
2-Nitro-4-(trifluoromethyl)phenol
o-Nitro-p-(trifluoromethyl)phenol
4-(Trifluoromethyl)-2-nitrophenol
4-Hydroxy-3-nitrobenzotrifluoride
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChI:
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
Key Properties
Boiling Point
92-94 °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 |
| 207.107 g/mol | RDKit | |
| 207.014327648 g/mol | RDKit | |
| Boiling Point | 92-94 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H | CAS Common Chemistry |
| InChI Key | InChIKey=XZEDEVRSUANQEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Nitro-4-(trifluoromethyl)phenol | 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 | 2.3192 | RDKit |
| Molar Refractivity | 39.76320000000001 | RDKit |
