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1-(4-Bromophenyl)-3-Chloro-1-Propanone
CAS: 31736-73-9 | C9H8BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31736-73-9
Molecular Formula:
C9H8BrClO
Molecular Mass:
247.52 g/mol
Names and Synonyms:
1-(4-Bromophenyl)-3-Chloro-1-Propanone
1-Propanone, 1-(4-bromophenyl)-3-chloro-
Propiophenone, 4′-bromo-3-chloro-
1-(4-Bromophenyl)-3-chloro-1-propanone
4′-Bromo-3-chloropropiophenone
4-Bromophenyl 2-chloroethyl ketone
NSC 36071
p-Bromo-3-chloropropiophenone
p-Bromophenyl β-chloroethyl ketone
3-Chloro-1-(4-bromophenyl)propan-1-one
Identifiers:
SMILES:
O=C(CCCl)c1ccc(Br)cc1
InChI:
InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
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(Br)C=C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYWQQEVHZPPLNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)-3-chloro-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2607000000000017 | RDKit |
| Molar Refractivity | 53.80950000000002 | RDKit |
