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Molecule
2-(Acetyloxy)-2-Methylpropanoyl Bromide
CAS: 40635-67-4 · C6H9BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40635-67-4
- Molecular Formula
- C6H9BrO3
- Molecular Mass
- 209.04 g/mol
Identifiers
CAS Registry Number
40635-67-4
SMILES
CC(=O)OC(C)(C)C(=O)Br
InChI Key
OOKAXSHFTDPZHP-UHFFFAOYSA-N
InChI
InChI=1S/C6H9BrO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3
Names and Synonyms
- 2-(Acetyloxy)-2-Methylpropanoyl Bromide Systematic Name
- Propanoyl bromide, 2-(acetyloxy)-2-methyl- Synonym
- 2-(Acetyloxy)-2-methylpropanoyl bromide Synonym
- 2-Acetoxyisobutyryl bromide Synonym
- α-Acetoxyisobutyryl bromide Synonym
- Mattock's bromide Synonym
- 2-Acetoxy-2-methylpropanoyl bromide Synonym
- 1-Bromocarbonyl-1-methylethyl acetate Synonym
- 2-Acetoxy-2-methylpropionyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.04 g/mol | CAS Common Chemistry |
| 209.039 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)Br)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9BrO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOKAXSHFTDPZHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Acetyloxy)-2-methylpropanoyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.2496 | RDKit |
| Molar Refractivity | 39.77900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 207.973506248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 209.04 g/mol. Edit any field — others recompute live.
