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2-Bromo-1-(3-Chlorophenyl)-1-Propanone
CAS: 34911-51-8 | C9H8BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34911-51-8
Molecular Formula:
C9H8BrClO
Molecular Mass:
247.52 g/mol
Names and Synonyms:
2-Bromo-1-(3-Chlorophenyl)-1-Propanone
1-Propanone, 2-bromo-1-(3-chlorophenyl)-
Propiophenone, 2-bromo-3′-chloro-
2-Bromo-1-(3-chlorophenyl)-1-propanone
2-Bromo-3′-chloropropiophenone
α-Bromo-m-chloropropiophenone
α-Bromo-3-chloropropiophenone
2-Bromo-1-(3-chlorophenyl)propan-1-one
Identifiers:
SMILES:
CC(Br)C(=O)c1cccc(Cl)c1
InChI:
InChI=1S/C9H8BrClO/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6H,1H3
Key Properties
Boiling Point
148-148.5 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.53 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 | 247.52 g/mol | CAS Common Chemistry |
| 247.519 g/mol | RDKit | |
| 245.944704656 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.5316 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 148-148.5 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Cl)C1)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrClO/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFNMQTRHMBQQEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-(3-chlorophenyl)-1-propanone | 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 | 3.3061000000000016 | RDKit |
| Molar Refractivity | 54.17150000000002 | RDKit |
