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3-Bromo-2-Methoxy-5-(Trifluoromethyl)Pyridine
CAS: 124432-63-9 | C7H5BrF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124432-63-9
Molecular Formula:
C7H5BrF3NO
Molecular Mass:
256.02 g/mol
Names and Synonyms:
3-Bromo-2-Methoxy-5-(Trifluoromethyl)Pyridine
Pyridine, 3-bromo-2-methoxy-5-(trifluoromethyl)-
3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine
3-Bromo-2-methoxy-5-trifluoromethylpyridine
Identifiers:
SMILES:
COc1ncc(C(F)(F)F)cc1Br
InChI:
InChI=1S/C7H5BrF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
Key Properties
Boiling Point
86-88 °C @ Press: 21 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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 | 256.02 g/mol | CAS Common Chemistry |
| 256.02099999999996 g/mol | RDKit | |
| 254.95066054 g/mol | RDKit | |
| Boiling Point | 86-88 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CN=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUDYUCKEWCVXTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| LogP | 2.871500000000001 | RDKit |
| Molar Refractivity | 43.491000000000014 | RDKit |
