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2-Pyridinemethanol, 3-Methyl-4-(2,2,2-Trifluoroethoxy)-, Hydrochloride (1:1)
CAS: 253345-80-1 | C9H11ClF3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
253345-80-1
Molecular Formula:
C9H11ClF3NO2
Molecular Mass:
257.64 g/mol
Names and Synonyms:
2-Pyridinemethanol, 3-Methyl-4-(2,2,2-Trifluoroethoxy)-, Hydrochloride (1:1)
2-Pyridinemethanol, 3-methyl-4-(2,2,2-trifluoroethoxy)-, hydrochloride
2-Pyridinemethanol, 3-methyl-4-(2,2,2-trifluoroethoxy)-, hydrochloride (1:1)
2-Hydroxymethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride
Identifiers:
SMILES:
Cc1c(OCC(F)(F)F)ccnc1CO.Cl
InChI:
InChI=1S/C9H10F3NO2.ClH/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12;/h2-3,14H,4-5H2,1H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 257.64 g/mol | CAS Common Chemistry |
| 257.639 g/mol | RDKit | |
| 257.043040932 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)COC=1C=CN=C(C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10F3NO2.ClH/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12;/h2-3,14H,4-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DXKSKMLOGCCLGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinemethanol, 3-methyl-4-(2,2,2-trifluoroethoxy)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.2452200000000007 | RDKit |
| Molar Refractivity | 53.69480000000003 | RDKit |
