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Molecule
4-Bromobenzophenone
CAS: 90-90-4 · C13H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-90-4
- Molecular Formula
- C13H9BrO
- Molecular Mass
- 261.12 g/mol
Identifiers
CAS Registry Number
90-90-4
SMILES
O=C(c1ccccc1)c1ccc(Br)cc1
InChI Key
KEOLYBMGRQYQTN-UHFFFAOYSA-N
InChI
InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4-Bromobenzophenone Synonym
- Methanone, (4-bromophenyl)phenyl- Synonym
- Benzophenone, 4-bromo- Synonym
- (4-Bromophenyl)phenylmethanone Synonym
- p-Bromobenzophenone Synonym
- 4-Bromobenzophenone Synonym
- 4-Bromophenyl phenyl ketone Synonym
- p-Benzoylbromobenzene Synonym
- 1-Benzoyl-4-bromobenzene Synonym
- Phenyl(4-bromophenyl)methanone Synonym
- NSC 59863 Synonym
- 4-(Phenylcarbonyl)-1-bromobenzene 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 | |
| Boiling Point | 350 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=KEOLYBMGRQYQTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5 °C | CAS Common Chemistry |
| Name | 4-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 | 3.680100000000002 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 261.12 g/mol. Edit any field — others recompute live.
