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3-Methyl-4-(2,2,2-Trifluoroethoxy)-2-Pyridinemethanol
CAS: 103577-66-8 | C9H10F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103577-66-8
Molecular Formula:
C9H10F3NO2
Molecular Mass:
221.18 g/mol
Names and Synonyms:
3-Methyl-4-(2,2,2-Trifluoroethoxy)-2-Pyridinemethanol
2-Pyridinemethanol, 3-methyl-4-(2,2,2-trifluoroethoxy)-
3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinemethanol
2-Hydroxymethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanol
Identifiers:
SMILES:
Cc1c(OCC(F)(F)F)ccnc1CO
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
Key Properties
Melting Point
93-94 °C @ Solvent: Diisopropyl ether, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.18 g/mol | CAS Common Chemistry |
| 221.17800000000003 g/mol | RDKit | |
| 221.06636322 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 |
| LogP | 1.8234199999999996 | RDKit |
| Molar Refractivity | 46.446800000000025 | RDKit |
