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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 Weight:
151.003 g/mol
Names and Synonyms:
3-Bromo-2-Butanone
2-Butanone, 3-bromo-
3-Bromo-2-butanone
2-Bromo-3-butanone
α-Bromoethyl methyl ketone
1-Bromoethyl methyl ketone
3-Bromobutanone
(±)-α-Bromoethyl methyl ketone
Identifiers:
SMILES:
CC(=O)C(C)Br
InChI:
InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.003 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.968026944 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 1.3588 | RDKit |
| molecular_mass | 151.00 g/mol | Legacy Database | |
| cas-boiling-point | 33-34 °C @ Press: 12 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C)C(Br)C | Legacy Database | |
| cas-inchi | InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=BNBOUFHCTIFWHN-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Bromo-2-butanone | Legacy Database | |
| Molar | Molar Refractivity | 29.06999999999999 | RDKit |
