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Molecule
5-Bromo-2-Fluoropyrimidine
CAS: 62802-38-4 · C4H2BrFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62802-38-4
- Molecular Formula
- C4H2BrFN2
- Molecular Mass
- 176.98 g/mol
Identifiers
CAS Registry Number
62802-38-4
SMILES
Fc1ncc(Br)cn1
InChI Key
CTWZYPZCDJKBRS-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrFN2/c5-3-1-7-4(6)8-2-3/h1-2H
Names and Synonyms
- 5-Bromo-2-Fluoropyrimidine Synonym
- Pyrimidine, 5-bromo-2-fluoro- Synonym
- 5-Bromo-2-fluoropyrimidine Synonym
- 2-Fluoro-5-bromopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.98 g/mol | CAS Common Chemistry |
| 176.976 g/mol | RDKit | |
| Canonical SMILES | FC1=NC=C(Br)C=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrFN2/c5-3-1-7-4(6)8-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=CTWZYPZCDJKBRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-fluoropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.3781999999999999 | RDKit |
| 1.3782 | RDKit | |
| Molar Refractivity | 29.689999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.938538384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 176.98 g/mol. Edit any field — others recompute live.
