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Molecule
3,5-Dibromobiphenyl
CAS: 16372-96-6 · C12H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16372-96-6
- Molecular Formula
- C12H8Br2
- Molecular Mass
- 312.00 g/mol
Identifiers
CAS Registry Number
16372-96-6
SMILES
Brc1cc(Br)cc(-c2ccccc2)c1
InChI Key
HIHYAKDOWUFGBK-UHFFFAOYSA-N
InChI
InChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 3,5-Dibromobiphenyl Synonym
- 1,1′-Biphenyl, 3,5-dibromo- Synonym
- Biphenyl, 3,5-dibromo- Synonym
- 3,5-Dibromo-1,1′-biphenyl Synonym
- 3,5-Dibromobiphenyl Synonym
- PBB 14 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 | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.7197 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC=1C=C(Br)C=C(C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=HIHYAKDOWUFGBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 3,5-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 |
| Boiling Point | 208 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 312.00 g/mol; density = 1.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8Br2.
