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Molecule
Bromomethyl Ethyl Ketone
CAS: 816-40-0 · C4H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 816-40-0
- Molecular Formula
- C4H7BrO
- Molecular Mass
- 151.00 g/mol
Identifiers
CAS Registry Number
816-40-0
SMILES
CCC(=O)CBr
InChI Key
CCXQVBSQUQCEEO-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3
Names and Synonyms
- Bromomethyl Ethyl Ketone Synonym
- 2-Butanone, 1-bromo- Synonym
- 1-Bromo-2-butanone Synonym
- Bromomethyl ethyl ketone Synonym
- 2-Oxobutyl bromide 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromomethyl_ethyl_ketone | CAS Common Chemistry |
| Boiling Point | 105 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CBr)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCXQVBSQUQCEEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-butanone | CAS Common Chemistry |
| Bromomethyl ethyl ketone | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 1.3604 | RDKit |
| Molar Refractivity | 29.091999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 149.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
