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Molecule
1-Methyl-3-(1,1,2,2-Tetrafluoroethoxy)Benzene
CAS: 1737-10-6 · C9H8F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1737-10-6
- Molecular Formula
- C9H8F4O
- Molecular Mass
- 208.15 g/mol
Identifiers
CAS Registry Number
1737-10-6
SMILES
Cc1cccc(OC(F)(F)C(F)F)c1
InChI Key
LZZXOCVBAKJDOO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F4O/c1-6-3-2-4-7(5-6)14-9(12,13)8(10)11/h2-5,8H,1H3
Names and Synonyms
- 1-Methyl-3-(1,1,2,2-Tetrafluoroethoxy)Benzene Synonym
- Benzene, 1-methyl-3-(1,1,2,2-tetrafluoroethoxy)- Synonym
- Phenetole, α,α,β,β-tetrafluoro-m-methyl- Synonym
- 1-Methyl-3-(1,1,2,2-tetrafluoroethoxy)benzene Synonym
- 3-(1,1,2,2-Tetrafluoroethoxy)toluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.15 g/mol | CAS Common Chemistry |
| 208.154 g/mol | RDKit | |
| Canonical SMILES | FC(F)C(F)(F)OC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F4O/c1-6-3-2-4-7(5-6)14-9(12,13)8(10)11/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZZXOCVBAKJDOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methyl-3-(1,1,2,2-tetrafluoroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.231720000000001 | RDKit |
| 3.2317 | RDKit | |
| 3.31 | chempirical lib | |
| Molar Refractivity | 42.758000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 208.051127756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 208.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F4O.
