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Molecule
4-Bromopyrene
CAS: 1732-26-9 · C16H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1732-26-9
- Molecular Formula
- C16H9Br
- Molecular Mass
- 281.15 g/mol
Identifiers
CAS Registry Number
1732-26-9
SMILES
Brc1cc2cccc3ccc4cccc1c4c32
InChI Key
QMHTZTOPYZKQLC-UHFFFAOYSA-N
InChI
InChI=1S/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
Names and Synonyms
- 4-Bromopyrene Synonym
- Pyrene, 4-bromo- Synonym
- 4-Bromopyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.15 g/mol | CAS Common Chemistry |
| 281.1520000000001 g/mol | RDKit | |
| 281.152 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=2C=CC=C3C=CC4=CC=CC1=C4C32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=QMHTZTOPYZKQLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148.2-150.2 °C | CAS Common Chemistry |
| Name | 4-Bromopyrene | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 5.3465000000000025 | RDKit |
| 5.3465 | RDKit | |
| Molar Refractivity | 77.84600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.98876238800005 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 = 281.15 g/mol. Edit any field — others recompute live.
