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Molecule
1,8-Dibromopyrene
CAS: 38303-35-4 · C16H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38303-35-4
- Molecular Formula
- C16H8Br2
- Molecular Mass
- 360.05 g/mol
Identifiers
CAS Registry Number
38303-35-4
SMILES
Brc1ccc2ccc3ccc(Br)c4ccc1c2c34
InChI Key
JBLQSCAVCHTKPV-UHFFFAOYSA-N
InChI
InChI=1S/C16H8Br2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H
Names and Synonyms
- 1,8-Dibromopyrene Synonym
- Pyrene, 1,8-dibromo- Synonym
- 1,8-Dibromopyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.05 g/mol | CAS Common Chemistry |
| 360.0480000000001 g/mol | RDKit | |
| 360.048 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2C=CC3=CC=C(Br)C=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C16H8Br2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=JBLQSCAVCHTKPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Dibromopyrene | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 6.109000000000001 | RDKit |
| 6.109 | RDKit | |
| Molar Refractivity | 85.54600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 357.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 360.05 g/mol. Edit any field — others recompute live.
