Back to Search
2-Bromo-1-(4-Chlorophenyl)-1-Propanone
CAS: 877-37-2 | C9H8BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
877-37-2
Molecular Formula:
C9H8BrClO
Molecular Mass:
247.52 g/mol
Names and Synonyms:
2-Bromo-1-(4-Chlorophenyl)-1-Propanone
1-Propanone, 2-bromo-1-(4-chlorophenyl)-
Propiophenone, 2-bromo-4′-chloro-
2-Bromo-1-(4-chlorophenyl)-1-propanone
α-Bromo-4′-chloropropiophenone
α-Bromo-p-chloropropiophenone
2-Bromo-4′-chloropropiophenone
Identifiers:
SMILES:
CC(Br)C(=O)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
Key Properties
Melting Point
77-79 °C @ Solvent: Ligroine
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 | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SAKMPXRILWVZEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-79 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2-Bromo-1-(4-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 |
