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Molecule
1,1′-[1,1′-Biphenyl]-4,4′-Diylbis[2-Bromoethanone]
CAS: 4072-67-7 · C16H12Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4072-67-7
- Molecular Formula
- C16H12Br2O2
- Molecular Mass
- 396.08 g/mol
Identifiers
CAS Registry Number
4072-67-7
SMILES
O=C(CBr)c1ccc(-c2ccc(C(=O)CBr)cc2)cc1
InChI Key
RTSLQVZQORGDQQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12Br2O2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2
Names and Synonyms
- 1,1′-[1,1′-Biphenyl]-4,4′-Diylbis[2-Bromoethanone] Systematic Name
- Ethanone, 1,1′-[1,1′-biphenyl]-4,4′-diylbis[2-bromo- Synonym
- 4′,4′′′-Biacetophenone, 2,2′′-dibromo- Synonym
- 1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethanone] Synonym
- p,p′-Bis(bromoacetyl)biphenyl Synonym
- α,α′-Dibromo-4,4′-biacetophenone Synonym
- 4,4′-Bis(bromoacetyl)biphenyl Synonym
- NSC 619613 Synonym
- 4,4′-Bis(2-bromoacetyl)biphenyl Synonym
- 1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethan-1-one] Synonym
- 2-Bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.08 g/mol | CAS Common Chemistry |
| 396.07800000000003 g/mol | RDKit | |
| 396.078 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C=2C=CC(=CC2)C(=O)CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C16H12Br2O2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RTSLQVZQORGDQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-227 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 1,1′-[1,1′-Biphenyl]-4,4′-diylbis[2-bromoethanone] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.5088000000000035 | RDKit |
| 4.5088 | RDKit | |
| 4.19 | chempirical lib | |
| Molar Refractivity | 88.12700000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 393.920403824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 396.08 g/mol. Edit any field — others recompute live.
