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2-Bromoisobutyrophenone
CAS: 10409-54-8 | C10H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10409-54-8
Molecular Formula:
C10H11BrO
Molecular Mass:
227.10 g/mol
Names and Synonyms:
2-Bromoisobutyrophenone
1-Propanone, 2-bromo-2-methyl-1-phenyl-
Propiophenone, 2-bromo-2-methyl-
2-Bromo-2-methyl-1-phenyl-1-propanone
2-Bromo-2-methylpropiophenone
α-Bromoisobutyrophenone
2-Bromoisobutyrophenone
2-Benzoyl-2-bromopropane
α,α-Dimethylphenacyl bromide
α-Bromoisopropyl phenyl ketone
Identifiers:
SMILES:
CC(C)(Br)C(=O)c1ccccc1
InChI:
InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
Key Properties
Boiling Point
135-137 °C @ Press: 17 Torr
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.10 g/mol | CAS Common Chemistry |
| 227.10100000000003 g/mol | RDKit | |
| 225.999327072 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3613 g/cm3 @ Temp: 14.400009765625 °C | CAS Common Chemistry | |
| Boiling Point | 135-137 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMOSZSHTSOWPRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromoisobutyrophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0428000000000015 | RDKit |
| Molar Refractivity | 53.77850000000003 | RDKit |
