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Molecule
Pyridine, 2-(Chloromethyl)-3-Methyl-4-(2,2,2-Trifluoroethoxy)-, Hydrochloride (1:1)
CAS: 127337-60-4 · C9H10Cl2F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127337-60-4
- Molecular Formula
- C9H10Cl2F3NO
- Molecular Mass
- 276.09 g/mol
Identifiers
CAS Registry Number
127337-60-4
SMILES
Cc1c(OCC(F)(F)F)ccnc1CCl.Cl
InChI Key
CMZBQUWICURDCD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClF3NO.ClH/c1-6-7(4-10)14-3-2-8(6)15-5-9(11,12)13;/h2-3H,4-5H2,1H3;1H
Names and Synonyms
- Pyridine, 2-(Chloromethyl)-3-Methyl-4-(2,2,2-Trifluoroethoxy)-, Hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)-, hydrochloride (1:1) Synonym
- Pyridine, 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)-, hydrochloride Synonym
- 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.09 g/mol | CAS Common Chemistry |
| 276.085 g/mol | RDKit | |
| 276.079 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)COC=1C=CN=C(C1C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClF3NO.ClH/c1-6-7(4-10)14-3-2-8(6)15-5-9(11,12)13;/h2-3H,4-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CMZBQUWICURDCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridine, 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 3.4917200000000013 | RDKit |
| 3.4917 | RDKit | |
| Molar Refractivity | 57.32900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 275.00915396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 276.09 g/mol. Edit any field — others recompute live.
