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Molecule
1-(3-Bromophenyl)-1-Propanone
CAS: 19829-31-3 · C9H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19829-31-3
- Molecular Formula
- C9H9BrO
- Molecular Mass
- 213.07 g/mol
Identifiers
CAS Registry Number
19829-31-3
SMILES
CCC(=O)c1cccc(Br)c1
InChI Key
QSHLXVTVXQTHBS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
Names and Synonyms
- 1-(3-Bromophenyl)-1-Propanone Systematic Name
- 1-Propanone, 1-(3-bromophenyl)- Synonym
- Propiophenone, 3′-bromo- Synonym
- 1-(3-Bromophenyl)-1-propanone Synonym
- 3′-Bromopropiophenone Synonym
- m-Bromopropiophenone Synonym
- 3-Bromophenyl ethyl ketone Synonym
- 3-Bromopropiophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.07 g/mol | CAS Common Chemistry |
| 213.07399999999996 g/mol | RDKit | |
| 213.074 g/mol | RDKit | |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Br)C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSHLXVTVXQTHBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 1-(3-Bromophenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.041800000000001 | RDKit |
| 3.0418 | RDKit | |
| Molar Refractivity | 48.76350000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 211.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 213.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO.
