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Molecule
1,1-Dimethylethyl 2-Bromopropanoate
CAS: 39149-80-9 · C7H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39149-80-9
- Molecular Formula
- C7H13BrO2
- Molecular Mass
- 209.08 g/mol
Identifiers
CAS Registry Number
39149-80-9
SMILES
CC(Br)C(=O)OC(C)(C)C
InChI Key
CVAWKJKISIPBOD-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3
Names and Synonyms
- 1,1-Dimethylethyl 2-Bromopropanoate Synonym
- Propanoic acid, 2-bromo-, 1,1-dimethylethyl ester Synonym
- Propionic acid, 2-bromo-, tert-butyl ester Synonym
- 1,1-Dimethylethyl 2-bromopropanoate Synonym
- tert-Butyl 2-bromopropionate Synonym
- tert-Butyl α-bromopropionate Synonym
- tert-Butyl 2-bromopropanoate Synonym
- 1,1-Dimethylethyl 2-bromopropionate Synonym
- 2-Bromopropionic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 209.083 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVAWKJKISIPBOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-bromopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1115 | RDKit |
| Molar Refractivity | 44.23400000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 208.009891756 g/mol | RDKit |
| Boiling Point | 51-52 °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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| 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 = 209.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13BrO2.
