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Molecule
1,3,6,8-Tetrabromopyrene
CAS: 128-63-2 · C16H6Br4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-63-2
- Molecular Formula
- C16H6Br4
- Molecular Mass
- 517.84 g/mol
Identifiers
CAS Registry Number
128-63-2
SMILES
Brc1cc(Br)c2ccc3c(Br)cc(Br)c4ccc1c2c43
InChI Key
ZKBKRTZIYOKNRG-UHFFFAOYSA-N
InChI
InChI=1S/C16H6Br4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H
Names and Synonyms
- 1,3,6,8-Tetrabromopyrene Systematic Name
- Pyrene, 1,3,6,8-tetrabromo- Synonym
- 1,3,6,8-Tetrabromopyrene Synonym
- Pyrene, 1,3,6,8-tetrabromo-1,9-dihydro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 517.84 g/mol | CAS Common Chemistry |
| 517.8400000000001 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(Br)=C2C=CC3=C(Br)C=C(Br)C4=CC=C1C2=C43 | CAS Common Chemistry |
| InChI | InChI=1S/C16H6Br4/c17-11-5-13(19)9-3-4-10-14(20)6-12(18)8-2-1-7(11)15(9)16(8)10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZKBKRTZIYOKNRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 1,3,6,8-Tetrabromopyrene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.634000000000001 | RDKit |
| 7.634 | RDKit | |
| Molar Refractivity | 100.94600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 513.7202985920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 517.84 g/mol. Edit any field — others recompute live.
