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Molecule
2-Bromo-1-(3-Methylphenyl)-1-Propanone
CAS: 1451-83-8 · C10H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1451-83-8
- Molecular Formula
- C10H11BrO
- Molecular Mass
- 227.10 g/mol
Identifiers
CAS Registry Number
1451-83-8
SMILES
Cc1cccc(C(=O)C(C)Br)c1
InChI Key
QGGNDYQVUDZPJB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO/c1-7-4-3-5-9(6-7)10(12)8(2)11/h3-6,8H,1-2H3
Names and Synonyms
- 2-Bromo-1-(3-Methylphenyl)-1-Propanone Systematic Name
- 1-Propanone, 2-bromo-1-(3-methylphenyl)- Synonym
- Propiophenone, 2-bromo-3′-methyl- Synonym
- 2-Bromo-1-(3-methylphenyl)-1-propanone Synonym
- 2-Bromo-1-(3-methylphenyl)propan-1-one Synonym
- 2-Bromo-3′-methylpropiophenone Synonym
- 2-Bromo-1-(m-tolyl)propan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.10 g/mol | CAS Common Chemistry |
| 227.101 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO/c1-7-4-3-5-9(6-7)10(12)8(2)11/h3-6,8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGGNDYQVUDZPJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-(3-methylphenyl)-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 | 2.961120000000001 | RDKit |
| 2.9611 | RDKit | |
| 3.0 | chempirical lib | |
| Molar Refractivity | 53.89850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 225.999327072 g/mol | RDKit |
| Boiling Point | 134-135 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 227.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO.
