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Molecule
2,6-Dibromoanthracene
CAS: 186517-01-1 · C14H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186517-01-1
- Molecular Formula
- C14H8Br2
- Molecular Mass
- 336.03 g/mol
Identifiers
CAS Registry Number
186517-01-1
SMILES
Brc1ccc2cc3cc(Br)ccc3cc2c1
InChI Key
BPRGLVVFWRNXEP-UHFFFAOYSA-N
InChI
InChI=1S/C14H8Br2/c15-13-3-1-9-5-12-8-14(16)4-2-10(12)6-11(9)7-13/h1-8H
Names and Synonyms
- 2,6-Dibromoanthracene Systematic Name
- Anthracene, 2,6-dibromo- Synonym
- 2,6-Dibromoanthracene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.03 g/mol | CAS Common Chemistry |
| 336.02600000000007 g/mol | RDKit | |
| 336.026 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=CC=3C=C(Br)C=CC3C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Br2/c15-13-3-1-9-5-12-8-14(16)4-2-10(12)6-11(9)7-13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BPRGLVVFWRNXEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dibromoanthracene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.518000000000002 | RDKit |
| 5.518 | RDKit | |
| Molar Refractivity | 76.85400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 333.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 336.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8Br2.
