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Molecule
2,7-Dibromo-9-Fluorenone
CAS: 14348-75-5 · C13H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14348-75-5
- Molecular Formula
- C13H6Br2O
- Molecular Mass
- 338.00 g/mol
Identifiers
CAS Registry Number
14348-75-5
SMILES
O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChI Key
CWGRCRZFJOXQFV-UHFFFAOYSA-N
InChI
InChI=1S/C13H6Br2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H
Names and Synonyms
- 2,7-Dibromo-9-Fluorenone Systematic Name
- 9H-Fluoren-9-one, 2,7-dibromo- Synonym
- Fluoren-9-one, 2,7-dibromo- Synonym
- 2,7-Dibromo-9H-fluoren-9-one Synonym
- 2,7-Dibromofluorenone Synonym
- 2,7-Dibromo-9-fluorenone Synonym
- NSC 90687 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.00 g/mol | CAS Common Chemistry |
| 337.998 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(Br)C=CC2C3=CC=C(Br)C=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H6Br2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=CWGRCRZFJOXQFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 2,7-Dibromo-9-fluorenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.423000000000002 | RDKit |
| 4.423 | RDKit | |
| Molar Refractivity | 70.71050000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 335.878539012 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 = 338.00 g/mol. Edit any field — others recompute live.
