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1-(4-Bromophenyl)-1-Butanone
CAS: 4981-64-0 | C10H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4981-64-0
Molecular Formula:
C10H11BrO
Molecular Mass:
227.10 g/mol
Names and Synonyms:
1-(4-Bromophenyl)-1-Butanone
1-Butanone, 1-(4-bromophenyl)-
Butyrophenone, 4′-bromo-
1-(4-Bromophenyl)-1-butanone
4′-Bromobutyrophenone
p-Bromobutyrophenone
NSC 76558
Identifiers:
SMILES:
CCCC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
Key Properties
Boiling Point
149-151 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
38-39 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 227.10 g/mol | CAS Common Chemistry |
| 227.10099999999997 g/mol | RDKit | |
| 225.999327072 g/mol | RDKit | |
| Boiling Point | 149-151 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOIDKJFWEVIJAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-39 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4319000000000024 | RDKit |
| Molar Refractivity | 53.380500000000026 | RDKit |
