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2-Trifluoromethoxyaniline
CAS: 1535-75-7 | C7H6F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1535-75-7
Molecular Formula:
C7H6F3NO
Molecular Mass:
177.13 g/mol
Names and Synonyms:
2-Trifluoromethoxyaniline
Benzenamine, 2-(trifluoromethoxy)-
o-Anisidine, α,α,α-trifluoro-
2-(Trifluoromethoxy)benzenamine
o-(Trifluoromethoxy)aniline
2-Trifluoromethoxyaniline
2-Trifluoromethoxyphenylamine
o-(Trifluoromethoxy)phenylamine
2-(Trifluoromethyloxy)aniline
Identifiers:
SMILES:
Nc1ccccc1OC(F)(F)F
InChI:
InChI=1S/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
Key Properties
Boiling Point
56 °C @ Press: 11 Torr
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 | 177.13 g/mol | CAS Common Chemistry |
| 177.12499999999997 g/mol | RDKit | |
| 177.040148472 g/mol | RDKit | |
| Boiling Point | 56 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)OC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFCOUBUSGHLCDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Trifluoromethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.1673999999999998 | RDKit |
| Molar Refractivity | 37.53740000000001 | RDKit |
