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Molecule
2,4-Dichlorophenacyl Bromide
CAS: 2631-72-3 · C8H5BrCl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2631-72-3
- Molecular Formula
- C8H5BrCl2O
- Molecular Mass
- 267.94 g/mol
Identifiers
CAS Registry Number
2631-72-3
SMILES
O=C(CBr)c1ccc(Cl)cc1Cl
InChI Key
DASJDMQCPIDJIF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrCl2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
Names and Synonyms
- 2,4-Dichlorophenacyl Bromide Synonym
- Ethanone, 2-bromo-1-(2,4-dichlorophenyl)- Synonym
- Acetophenone, 2-bromo-2′,4′-dichloro- Synonym
- 2-Bromo-1-(2,4-dichlorophenyl)ethanone Synonym
- 2-Bromo-2′,4′-dichloroacetophenone Synonym
- 2,4-Dichlorophenacyl bromide Synonym
- ω-Bromo-2,4-dichloroacetophenone Synonym
- 2′,4′-Dichloro-2-bromoacetophenone Synonym
- α-Bromo-2,4-dichloroacetophenone Synonym
- 2-Bromo-1-(2,4-dichlorophenyl)ethan-1-one Synonym
- 2,4-Dichlorophenyl bromomethyl ketone Synonym
- Bromomethyl 2,4-dichlorophenyl ketone Synonym
- α-Bromo-2′,4′-dichloroacetophenone 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=C(Cl)C=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrCl2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DASJDMQCPIDJIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-32 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorophenacyl bromide | 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 |
| Boiling Point | 103-106 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 267.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrCl2O.
