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Molecule
1,4-Dibromonaphthalene
CAS: 83-53-4 · C10H6Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-53-4
- Molecular Formula
- C10H6Br2
- Molecular Mass
- 285.97 g/mol
Identifiers
CAS Registry Number
83-53-4
SMILES
Brc1ccc(Br)c2ccccc12
InChI Key
IBGUDZMIAZLJNY-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
Names and Synonyms
- 1,4-Dibromonaphthalene Synonym
- Naphthalene, 1,4-dibromo- Synonym
- 1,4-Dibromonaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.97 g/mol | CAS Common Chemistry |
| 285.966 g/mol | RDKit | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(Br)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IBGUDZMIAZLJNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 1,4-Dibromonaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.364800000000002 | RDKit |
| 4.3648 | RDKit | |
| Molar Refractivity | 59.34800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.883624392 g/mol | RDKit |
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
80
60
40
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.
External Resources
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MW = 285.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6Br2.
