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Molecule
Bromopinacolone
CAS: 5469-26-1 · C6H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5469-26-1
- Molecular Formula
- C6H11BrO
- Molecular Mass
- 179.06 g/mol
Identifiers
CAS Registry Number
5469-26-1
SMILES
CC(C)(C)C(=O)CBr
InChI Key
SAIRZMWXVJEBMO-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
Names and Synonyms
- Bromopinacolone Common Name
- 2-Butanone, 1-bromo-3,3-dimethyl- Synonym
- 1-Bromo-3,3-dimethyl-2-butanone Synonym
- Bromomethyl tert-butyl ketone Synonym
- Bromopinacolone Synonym
- tert-Butyl bromomethyl ketone Synonym
- α-Bromopinacolone Synonym
- 1-Bromopinacolone Synonym
- 1-Bromopinacolin Synonym
- Pivaloylmethyl bromide Synonym
- 3,3-Dimethyl-2-oxobutyl bromide Synonym
- NSC 25307 Synonym
- 1-Bromo-3,3′-dimethyl-2-butanone Synonym
- Bromomethyl tert-butyl ketone Synonym
- 2-Bromo-1-(tert-butyl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.06 g/mol | CAS Common Chemistry |
| 179.057 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.330 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 184-188 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CBr)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO/c1-6(2,3)5(8)4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SAIRZMWXVJEBMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromopinacolone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9965000000000002 | RDKit |
| 1.9965 | RDKit | |
| Molar Refractivity | 38.256 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 177.999327072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 179.06 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
