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Molecule
1-(4-Bromophenyl)-1-Butanone
CAS: 4981-64-0 · C10H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4981-64-0
- Molecular Formula
- C10H11BrO
- Molecular Mass
- 227.10 g/mol
Identifiers
CAS Registry Number
4981-64-0
SMILES
CCCC(=O)c1ccc(Br)cc1
InChI Key
HOIDKJFWEVIJAT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
Names and Synonyms
- 1-(4-Bromophenyl)-1-Butanone Systematic Name
- 1-Butanone, 1-(4-bromophenyl)- Synonym
- Butyrophenone, 4′-bromo- Synonym
- 1-(4-Bromophenyl)-1-butanone Synonym
- 4′-Bromobutyrophenone Synonym
- p-Bromobutyrophenone Synonym
- NSC 76558 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.10 g/mol | CAS Common Chemistry |
| 227.10099999999997 g/mol | RDKit | |
| 227.101 g/mol | RDKit | |
| 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 |
| 3.4319 | RDKit | |
| Molar Refractivity | 53.380500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 225.999327072 g/mol | RDKit |
| Boiling Point | 149-151 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 227.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO.
