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Molecule
3-Bromo-2-Methoxy-5-(Trifluoromethyl)Pyridine
CAS: 124432-63-9 · C7H5BrF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124432-63-9
- Molecular Formula
- C7H5BrF3NO
- Molecular Mass
- 256.02 g/mol
Identifiers
CAS Registry Number
124432-63-9
SMILES
COc1ncc(C(F)(F)F)cc1Br
InChI Key
YUDYUCKEWCVXTE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
Names and Synonyms
- 3-Bromo-2-Methoxy-5-(Trifluoromethyl)Pyridine Systematic Name
- Pyridine, 3-bromo-2-methoxy-5-(trifluoromethyl)- Synonym
- 3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine Synonym
- 3-Bromo-2-methoxy-5-trifluoromethylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.02 g/mol | CAS Common Chemistry |
| 256.02099999999996 g/mol | RDKit | |
| 256.021 g/mol | RDKit | |
| 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 |
| 21.59 Ų | chempirical lib | |
| LogP | 2.871500000000001 | RDKit |
| 2.8715 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 43.491000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 254.95066054 g/mol | RDKit |
| Boiling Point | 86-88 °C @ 21 Torr | CAS Common Chemistry |
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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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.
External Resources
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MW = 256.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF3NO.
