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3-Bromobenzophenone
CAS: 1016-77-9 | C13H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1016-77-9
Molecular Formula:
C13H9BrO
Molecular Mass:
261.12 g/mol
Names and Synonyms:
3-Bromobenzophenone
Methanone, (3-bromophenyl)phenyl-
Benzophenone, 3-bromo-
(3-Bromophenyl)phenylmethanone
3-Bromobenzophenone
m-Bromobenzophenone
3-Bromobenzoylbenzene
3-Bromophenyl phenyl ketone
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccc(Br)c1
InChI:
InChI=1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H
Key Properties
Boiling Point
185-187 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
81 °C
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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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 | 261.12 g/mol | CAS Common Chemistry |
| 261.118 g/mol | RDKit | |
| 259.98367700800003 g/mol | RDKit | |
| Boiling Point | 185-187 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=C(Br)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=XNUMUNIJQMSNNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 3-Bromobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6801000000000013 | RDKit |
| Molar Refractivity | 64.01650000000002 | RDKit |
