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Molecule
Α-Bromopropiophenone
CAS: 2114-00-3 · C9H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2114-00-3
- Molecular Formula
- C9H9BrO
- Molecular Mass
- 213.07 g/mol
Identifiers
CAS Registry Number
2114-00-3
SMILES
CC(Br)C(=O)c1ccccc1
InChI Key
WPDWOCRJBPXJFM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
Names and Synonyms
- Α-Bromopropiophenone Synonym
- 1-Propanone, 2-bromo-1-phenyl- Synonym
- Propiophenone, 2-bromo- Synonym
- 2-Bromo-1-phenyl-1-propanone Synonym
- α-Bromopropiophenone Synonym
- 2-Bromopropiophenone Synonym
- 1-Bromoethyl phenyl ketone Synonym
- 1-Benzoyl-1-bromoethane Synonym
- α-Bromoethyl phenyl ketone Synonym
- α-Methylphenacyl bromide Synonym
- dl-α-Bromopropiophenone Synonym
- NSC 89689 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.07 g/mol | CAS Common Chemistry |
| 213.074 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.430 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 247.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPDWOCRJBPXJFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Bromopropiophenone | 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 | 2.6527000000000003 | RDKit |
| 2.6527 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 49.161500000000025 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO.
