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1-(4-Bromophenyl)-1-Pentanone
CAS: 7295-44-5 | C11H13BrO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7295-44-5
Molecular Formula:
C11H13BrO
Molecular Mass:
241.13 g/mol
Names and Synonyms:
1-(4-Bromophenyl)-1-Pentanone
1-Pentanone, 1-(4-bromophenyl)-
Valerophenone, 4′-bromo-
1-(4-Bromophenyl)-1-pentanone
p-Bromovalerophenone
p-Bromophenyl butyl ketone
4′-Bromovalerophenone
p-Pentanoylbromobenzene
1-Bromo-4-pentanoylbenzene
4′-Bromopentanophenone
NSC 76560
Identifiers:
SMILES:
CCCCC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
Key Properties
Boiling Point
168-169 °C
CAS Common Chemistry
Melting Point
37-38 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 241.13 g/mol | CAS Common Chemistry |
| 241.128 g/mol | RDKit | |
| 240.014977136 g/mol | RDKit | |
| Boiling Point | 168-169 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STYJKBMRWQQJIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)-1-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8220000000000027 | RDKit |
| Molar Refractivity | 57.99750000000003 | RDKit |
