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Molecule
3-Methyl-4-(2,2,2-Trifluoroethoxy)-2-Pyridinemethanol
CAS: 103577-66-8 · C9H10F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103577-66-8
- Molecular Formula
- C9H10F3NO2
- Molecular Mass
- 221.18 g/mol
Identifiers
CAS Registry Number
103577-66-8
SMILES
Cc1c(OCC(F)(F)F)ccnc1CO
InChI Key
GNILTGRCVCMPFJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-3,14H,4-5H2,1H3
Names and Synonyms
- 3-Methyl-4-(2,2,2-Trifluoroethoxy)-2-Pyridinemethanol Systematic Name
- 2-Pyridinemethanol, 3-methyl-4-(2,2,2-trifluoroethoxy)- Synonym
- 3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinemethanol Synonym
- 2-Hydroxymethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine Synonym
- [3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.18 g/mol | CAS Common Chemistry |
| 221.17800000000003 g/mol | RDKit | |
| 221.178 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)COC=1C=CN=C(C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-3,14H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GNILTGRCVCMPFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C @ Solvent: Diisopropyl ether, Hexane | CAS Common Chemistry |
| Name | 3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.35 Ų | RDKit |
| 41.82 Ų | chempirical lib | |
| LogP | 1.8234199999999996 | RDKit |
| 1.8234 | RDKit | |
| Molar Refractivity | 46.446800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 221.06636322 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 221.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10F3NO2.
