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Molecule
2-Bromo-1-(2,5-Dichlorophenyl)Ethanone
CAS: 4571-25-9 · C8H5BrCl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4571-25-9
- Molecular Formula
- C8H5BrCl2O
- Molecular Mass
- 267.94 g/mol
Identifiers
CAS Registry Number
4571-25-9
SMILES
O=C(CBr)c1cc(Cl)ccc1Cl
InChI Key
JGILXRDUULAMPY-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrCl2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
Names and Synonyms
- 2-Bromo-1-(2,5-Dichlorophenyl)Ethanone Systematic Name
- Ethanone, 2-bromo-1-(2,5-dichlorophenyl)- Synonym
- Acetophenone, 2-bromo-2′,5′-dichloro- Synonym
- 2-Bromo-1-(2,5-dichlorophenyl)ethanone Synonym
- 2-Bromo-2′,5′-dichloroacetophenone Synonym
- 2,5-Dichlorophenacyl bromide Synonym
- α-Bromo-2′,5′-dichloroacetophenone Synonym
- 2-Bromo-1-(2,5-dichlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.94 g/mol | CAS Common Chemistry |
| 267.937 g/mol | RDKit | |
| 267.931 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(Cl)=CC=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrCl2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JGILXRDUULAMPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5-35 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(2,5-dichlorophenyl)ethanone | 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 | 3.5710000000000015 | RDKit |
| 3.571 | RDKit | |
| 3.35 | chempirical lib | |
| Molar Refractivity | 54.586500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 265.89008224 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 = 267.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrCl2O.
