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Molecule
2-Bromo-7-Iodo-9H-Fluorene
CAS: 123348-27-6 · C13H8BrI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123348-27-6
- Molecular Formula
- C13H8BrI
- Molecular Mass
- 371.02 g/mol
Identifiers
CAS Registry Number
123348-27-6
SMILES
Brc1ccc2c(c1)Cc1cc(I)ccc1-2
InChI Key
GWUPMAMGLLLLHO-UHFFFAOYSA-N
InChI
InChI=1S/C13H8BrI/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2
Names and Synonyms
- 2-Bromo-7-Iodo-9H-Fluorene Systematic Name
- 9H-Fluorene, 2-bromo-7-iodo- Synonym
- 2-Bromo-7-iodo-9H-fluorene Synonym
- 2-Bromo-7-iodofluorene Synonym
- 2-Bromo-7-iodo-9H-fluoren Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.02 g/mol | CAS Common Chemistry |
| 371.015 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=2C3=CC=C(I)C=C3CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8BrI/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWUPMAMGLLLLHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2-Bromo-7-iodo-9H-fluorene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.624900000000002 | RDKit |
| 4.6249 | RDKit | |
| Molar Refractivity | 75.10100000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 369.88541035599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 371.02 g/mol. Edit any field — others recompute live.
