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Molecule
2-Bromo-1-(4-Chlorophenyl)-1-Propanone
CAS: 877-37-2 · C9H8BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-37-2
- Molecular Formula
- C9H8BrClO
- Molecular Mass
- 247.52 g/mol
Identifiers
CAS Registry Number
877-37-2
SMILES
CC(Br)C(=O)c1ccc(Cl)cc1
InChI Key
SAKMPXRILWVZEG-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
Names and Synonyms
- 2-Bromo-1-(4-Chlorophenyl)-1-Propanone Systematic Name
- 1-Propanone, 2-bromo-1-(4-chlorophenyl)- Synonym
- Propiophenone, 2-bromo-4′-chloro- Synonym
- 2-Bromo-1-(4-chlorophenyl)-1-propanone Synonym
- α-Bromo-4′-chloropropiophenone Synonym
- α-Bromo-p-chloropropiophenone Synonym
- 2-Bromo-4′-chloropropiophenone 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(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 |
| 3.3061 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 54.17150000000002 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...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
