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2-Bromobutanoyl Bromide
CAS: 26074-52-2 | C4H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26074-52-2
Molecular Formula:
C4H6Br2O
Molecular Mass:
229.90 g/mol
Names and Synonyms:
2-Bromobutanoyl Bromide
Butanoyl bromide, 2-bromo-
Butyryl bromide, 2-bromo-
2-Bromobutanoyl bromide
2-Bromobutyryl bromide
α-Bromobutyryl bromide
Identifiers:
SMILES:
CCC(Br)C(=O)Br
InChI:
InChI=1S/C4H6Br2O/c1-2-3(5)4(6)7/h3H,2H2,1H3
Key Properties
Boiling Point
57-60 °C @ Press: 10 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.90 g/mol | CAS Common Chemistry |
| 229.89899999999997 g/mol | RDKit | |
| 227.878539012 g/mol | RDKit | |
| Boiling Point | 57-60 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 36.940000000000005 | RDKit |
