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Molecule
2-Bromobutanoyl Bromide
CAS: 26074-52-2 · C4H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26074-52-2
- Molecular Formula
- C4H6Br2O
- Molecular Mass
- 229.90 g/mol
Identifiers
CAS Registry Number
26074-52-2
SMILES
CCC(Br)C(=O)Br
InChI Key
HHKDBXNYWNUHPL-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O/c1-2-3(5)4(6)7/h3H,2H2,1H3
Names and Synonyms
- 2-Bromobutanoyl Bromide Synonym
- Butanoyl bromide, 2-bromo- Synonym
- Butyryl bromide, 2-bromo- Synonym
- 2-Bromobutanoyl bromide Synonym
- 2-Bromobutyryl bromide Synonym
- α-Bromobutyryl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.90 g/mol | CAS Common Chemistry |
| 229.89899999999997 g/mol | RDKit | |
| 229.899 g/mol | RDKit | |
| Canonical SMILES | O=C(Br)C(Br)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O/c1-2-3(5)4(6)7/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHKDBXNYWNUHPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromobutanoyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0814000000000004 | RDKit |
| 2.0814 | RDKit | |
| Molar Refractivity | 36.940000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 227.878539012 g/mol | RDKit |
| Boiling Point | 57-60 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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60
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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.
External Resources
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MW = 229.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O.
