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Molecule
3-Bromobenzophenone
CAS: 1016-77-9 · C13H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1016-77-9
- Molecular Formula
- C13H9BrO
- Molecular Mass
- 261.12 g/mol
Identifiers
CAS Registry Number
1016-77-9
SMILES
O=C(c1ccccc1)c1cccc(Br)c1
InChI Key
XNUMUNIJQMSNNN-UHFFFAOYSA-N
InChI
InChI=1S/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H
Names and Synonyms
- 3-Bromobenzophenone Synonym
- Methanone, (3-bromophenyl)phenyl- Synonym
- Benzophenone, 3-bromo- Synonym
- (3-Bromophenyl)phenylmethanone Synonym
- 3-Bromobenzophenone Synonym
- m-Bromobenzophenone Synonym
- 3-Bromobenzoylbenzene Synonym
- 3-Bromophenyl phenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.12 g/mol | CAS Common Chemistry |
| 261.118 g/mol | RDKit | |
| 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 |
| 3.6801 | RDKit | |
| Molar Refractivity | 64.01650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.98367700800003 g/mol | RDKit |
| Boiling Point | 185-187 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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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.
External Resources
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MW = 261.12 g/mol. Edit any field — others recompute live.
