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Molecule
1-(4-Bromophenyl)-3-Chloro-1-Propanone
CAS: 31736-73-9 · C9H8BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31736-73-9
- Molecular Formula
- C9H8BrClO
- Molecular Mass
- 247.52 g/mol
Identifiers
CAS Registry Number
31736-73-9
SMILES
O=C(CCCl)c1ccc(Br)cc1
InChI Key
SYWQQEVHZPPLNQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
Names and Synonyms
- 1-(4-Bromophenyl)-3-Chloro-1-Propanone Systematic Name
- 1-Propanone, 1-(4-bromophenyl)-3-chloro- Synonym
- Propiophenone, 4′-bromo-3-chloro- Synonym
- 1-(4-Bromophenyl)-3-chloro-1-propanone Synonym
- 4′-Bromo-3-chloropropiophenone Synonym
- 4-Bromophenyl 2-chloroethyl ketone Synonym
- NSC 36071 Synonym
- p-Bromo-3-chloropropiophenone Synonym
- p-Bromophenyl β-chloroethyl ketone Synonym
- 3-Chloro-1-(4-bromophenyl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.52 g/mol | CAS Common Chemistry |
| 247.519 g/mol | RDKit | |
| 247.516 g/mol | chempirical lib | |
| 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 |
| 3.2607 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 53.80950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 245.944704656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 247.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8BrClO.
