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Molecule
2-Bromo-1-(3-Chlorophenyl)Ethanone
CAS: 41011-01-2 · C8H6BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41011-01-2
- Molecular Formula
- C8H6BrClO
- Molecular Mass
- 233.49 g/mol
Identifiers
CAS Registry Number
41011-01-2
SMILES
O=C(CBr)c1cccc(Cl)c1
InChI Key
KJVRURZDIOVSSQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
Names and Synonyms
- 2-Bromo-1-(3-Chlorophenyl)Ethanone Systematic Name
- Ethanone, 2-bromo-1-(3-chlorophenyl)- Synonym
- Acetophenone, 2-bromo-3′-chloro- Synonym
- 2-Bromo-1-(3-chlorophenyl)ethanone Synonym
- 2-Bromo-3′-chloroacetophenone Synonym
- 3-Chlorophenacyl bromide Synonym
- m-Chlorophenacyl bromide Synonym
- 2-Bromo-m-chloroacetophenone Synonym
- α-Bromo-3-chloroacetophenone Synonym
- 2-Bromo-1-(3-chlorophenyl)-1-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.49 g/mol | CAS Common Chemistry |
| 233.49200000000002 g/mol | RDKit | |
| 233.492 g/mol | RDKit | |
| 233.489 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=C(Cl)C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KJVRURZDIOVSSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.5-40 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(3-chlorophenyl)ethanone | 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 | 2.917600000000001 | RDKit |
| 2.9176 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 49.576500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 231.929054592 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 = 233.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrClO.
