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Molecule
3-Bromo-2-Butanone
CAS: 814-75-5 · C4H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 814-75-5
- Molecular Formula
- C4H7BrO
- Molecular Mass
- 151.00 g/mol
Identifiers
CAS Registry Number
814-75-5
SMILES
CC(=O)C(C)Br
InChI Key
BNBOUFHCTIFWHN-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3
Names and Synonyms
- 3-Bromo-2-Butanone Synonym
- 2-Butanone, 3-bromo- Synonym
- 3-Bromo-2-butanone Synonym
- 2-Bromo-3-butanone Synonym
- α-Bromoethyl methyl ketone Synonym
- 1-Bromoethyl methyl ketone Synonym
- 3-Bromobutanone Synonym
- (±)-α-Bromoethyl methyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.00 g/mol | CAS Common Chemistry |
| 151.003 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNBOUFHCTIFWHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.3588 | RDKit |
| Molar Refractivity | 29.06999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 149.968026944 g/mol | RDKit |
| Boiling Point | 33-34 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 151.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO.
