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Molecule
Propylmagnesium Bromide
CAS: 927-77-5 · C3H7BrMg
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 927-77-5
- Molecular Formula
- C3H7BrMg
- Molecular Mass
- 147.30 g/mol
Identifiers
CAS Registry Number
927-77-5
SMILES
[Br-].[CH2]CC.[Mg+]
InChI Key
YQMARKZVVTYGOK-UHFFFAOYSA-M
InChI
InChI=1S/C3H7.BrH.Mg/c1-3-2;;/h1,3H2,2H3;1H;/q;;+1/p-1
Names and Synonyms
- Propylmagnesium Bromide Synonym
- Magnesium, bromopropyl- Synonym
- Propylmagnesium bromide Synonym
- Bromopropylmagnesium Synonym
- 1-Propylmagnesium bromide Synonym
- n-Propylmagnesium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.30 g/mol | CAS Common Chemistry |
| 147.298 g/mol | RDKit | |
| 150.322 g/mol | chempirical lib | |
| Canonical SMILES | Br[Mg]CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7.BrH.Mg/c1-3-2;;/h1,3H2,2H3;1H;/q;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YQMARKZVVTYGOK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 61.5-62.5 °C | CAS Common Chemistry |
| Name | Propylmagnesium bromide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -2.146309999999999 | RDKit |
| -2.1463 | RDKit | |
| Molar Refractivity | 21.401999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 145.958154024 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 147.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7BrMg.
