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Molecule
1-Methoxy-3-(Trifluoromethyl)Benzene
CAS: 454-90-0 · C8H7F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 454-90-0
- Molecular Formula
- C8H7F3O
- Molecular Mass
- 176.14 g/mol
Identifiers
CAS Registry Number
454-90-0
SMILES
COc1cccc(C(F)(F)F)c1
InChI Key
XHONYVFDZSPELQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O/c1-12-7-4-2-3-6(5-7)8(9,10)11/h2-5H,1H3
Names and Synonyms
- 1-Methoxy-3-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-methoxy-3-(trifluoromethyl)- Synonym
- Anisole, m-(trifluoromethyl)- Synonym
- 1-Methoxy-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)anisole Synonym
- 3-(Trifluoromethyl)anisole Synonym
- NSC 86566 Synonym
- 3-Methoxybenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.13699999999997 g/mol | RDKit | |
| 176.137 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2342 g/cm3 @ 25 °C | 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 |
| 2.714 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 37.996000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 176.044899504 g/mol | RDKit |
| Boiling Point | 159.5 °C @ 754 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 176.14 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O.
