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1-(4-Bromophenyl)-2-Phenylethanone
CAS: 2001-29-8 | C14H11BrO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2001-29-8
Molecular Formula:
C14H11BrO
Molecular Mass:
275.15 g/mol
Names and Synonyms:
1-(4-Bromophenyl)-2-Phenylethanone
Ethanone, 1-(4-bromophenyl)-2-phenyl-
Acetophenone, 4′-bromo-2-phenyl-
1-(4-Bromophenyl)-2-phenylethanone
4-Bromodeoxybenzoin
4′-Bromo-2-phenylacetophenone
p-Bromophenyl benzyl ketone
4-Bromodesoxybenzoin
4-Bromophenyl benzyl ketone
Benzyl 4-bromophenyl ketone
Benzyl p-bromophenyl ketone
1-(4-Bromophenyl)-2-phenylethan-1-one
Identifiers:
SMILES:
O=C(Cc1ccccc1)c1ccc(Br)cc1
InChI:
InChI=1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
Key Properties
Boiling Point
165 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
113.5-115 °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 | 275.15 g/mol | CAS Common Chemistry |
| 275.145 g/mol | RDKit | |
| 273.999327072 g/mol | RDKit | |
| Boiling Point | 165 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MOSIKPSTRPODHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113.5-115 °C | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)-2-phenylethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.874500000000002 | RDKit |
| Molar Refractivity | 68.61850000000003 | RDKit |
