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Molecule
2,2′-Dibromobiphenyl
CAS: 13029-09-9 · C12H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13029-09-9
- Molecular Formula
- C12H8Br2
- Molecular Mass
- 312.00 g/mol
Identifiers
CAS Registry Number
13029-09-9
SMILES
Brc1ccccc1-c1ccccc1Br
InChI Key
DRKHIWKXLZCAKP-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
Names and Synonyms
- 2,2′-Dibromobiphenyl Systematic Name
- 1,1′-Biphenyl, 2,2′-dibromo- Synonym
- Biphenyl, 2,2′-dibromo- Synonym
- 2,2′-Dibromo-1,1′-biphenyl Synonym
- 2,2′-Dibromobiphenyl Synonym
- o,o′-Dibromobiphenyl Synonym
- 2,2′-Dibromodiphenyl Synonym
- NSC 91566 Synonym
- PBB 4 Synonym
- 1-Bromo-2-(2-bromophenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.00 g/mol | CAS Common Chemistry |
| 312.004 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1C=2C=CC=CC2Br | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=DRKHIWKXLZCAKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,2′-Dibromobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.878600000000002 | RDKit |
| 4.8786 | RDKit | |
| Molar Refractivity | 67.27800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 309.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 312.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8Br2.
