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2-Bromo-1-(2-Chlorophenyl)Ethanone
CAS: 5000-66-8 | C8H6BrClO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5000-66-8
Molecular Formula:
C8H6BrClO
Molecular Mass:
233.49 g/mol
Names and Synonyms:
2-Bromo-1-(2-Chlorophenyl)Ethanone
Ethanone, 2-bromo-1-(2-chlorophenyl)-
Acetophenone, 2-bromo-2′-chloro-
2-Bromo-1-(2-chlorophenyl)ethanone
2-Bromo-2′-chloroacetophenone
o-Chlorophenacyl bromide
2-Chlorophenacyl bromide
2-Bromo-o-chloroacetophenone
2-Bromo-1-(2′-chlorophenyl)ethanone
Bromomethyl 2-chlorophenyl ketone
2-Bromo-1-(2-chlorophenyl)-1-ethanone
Identifiers:
SMILES:
O=C(CBr)c1ccccc1Cl
InChI:
InChI=1S/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
Key Properties
Boiling Point
97.5-98 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.49 g/mol | CAS Common Chemistry |
| 233.49200000000002 g/mol | RDKit | |
| 231.929054592 g/mol | RDKit | |
| Boiling Point | 97.5-98 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZWWEVCLPKAQTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-(2-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 |
| Molar Refractivity | 49.57650000000002 | RDKit |
