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1-Methoxy-3-(Trifluoromethyl)Benzene
CAS: 454-90-0 | C8H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
454-90-0
Molecular Formula:
C8H7F3O
Molecular Mass:
176.14 g/mol
Names and Synonyms:
1-Methoxy-3-(Trifluoromethyl)Benzene
Benzene, 1-methoxy-3-(trifluoromethyl)-
Anisole, m-(trifluoromethyl)-
1-Methoxy-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)anisole
3-(Trifluoromethyl)anisole
NSC 86566
3-Methoxybenzotrifluoride
Identifiers:
SMILES:
COc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
Key Properties
Boiling Point
159.5 °C @ Press: 754 Torr
CAS Common Chemistry
Melting Point
-65.0 °C
CAS Common Chemistry
Density
1.23 g/cm³
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 | 176.14 g/mol | CAS Common Chemistry |
| 176.13699999999997 g/mol | RDKit | |
| 176.044899504 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2342 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 159.5 °C @ Press: 754 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHONYVFDZSPELQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65.0 °C | CAS Common Chemistry |
| Name | 1-Methoxy-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.7140000000000013 | RDKit |
| Molar Refractivity | 37.996000000000016 | RDKit |
