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Molecule
4,4′-Dibromobenzophenone
CAS: 3988-03-2 · C13H8Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3988-03-2
- Molecular Formula
- C13H8Br2O
- Molecular Mass
- 340.01 g/mol
Identifiers
CAS Registry Number
3988-03-2
SMILES
O=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChI Key
LFABNOYDEODDFX-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
Names and Synonyms
- 4,4′-Dibromobenzophenone Synonym
- Methanone, bis(4-bromophenyl)- Synonym
- Benzophenone, 4,4′-dibromo- Synonym
- Bis(4-bromophenyl)methanone Synonym
- p,p′-Dibromobenzophenone Synonym
- Bis(p-bromophenyl) ketone Synonym
- 4,4′-Dibromobenzophenone Synonym
- Bis(4-bromophenyl) ketone Synonym
- NSC 86518 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.01 g/mol | CAS Common Chemistry |
| 340.014 g/mol | RDKit | |
| Boiling Point | 395 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LFABNOYDEODDFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 4,4′-Dibromobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.442600000000001 | RDKit |
| 4.4426 | RDKit | |
| Molar Refractivity | 71.71650000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 337.894189076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 340.01 g/mol. Edit any field — others recompute live.
