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Molecule
2-Bromo-9,9′-Spirobi[9H-Fluorene]
CAS: 171408-76-7 · C25H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171408-76-7
- Molecular Formula
- C25H15Br
- Molecular Mass
- 395.30 g/mol
Identifiers
CAS Registry Number
171408-76-7
SMILES
Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChI Key
ONCCVJKFWKAZAE-UHFFFAOYSA-N
InChI
InChI=1S/C25H15Br/c26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h1-15H
Names and Synonyms
- 2-Bromo-9,9′-Spirobi[9H-Fluorene] Systematic Name
- 9,9′-Spirobi[9H-fluorene], 2-bromo- Synonym
- 2-Bromo-9,9′-spirobi[9H-fluorene] Synonym
- 2-Bromo-9-spirobifluorene Synonym
- 2-Bromospirobifluorene Synonym
- 2-Bromo-9,9′-spirobi[fluorene] Synonym
- 2-Bromospiro[fluorene-9,9′-fluorene] Synonym
- 2-Bromo-9,9′-spirobi(9H-fluorene) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.30 g/mol | CAS Common Chemistry |
| 395.2990000000001 g/mol | RDKit | |
| 395.299 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2C=3C=CC=CC3C4(C=5C=CC=CC5C=6C=CC=CC64)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H15Br/c26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=ONCCVJKFWKAZAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 2-Bromo-9,9′-spirobi[9H-fluorene] | CAS Common Chemistry |
| Heavy Atom Count | 26 | 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 | 6.7926000000000055 | RDKit |
| 6.7926 | RDKit | |
| Molar Refractivity | 110.44 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.04 | RDKit |
| Exact Mass | 394.03571258000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 395.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H15Br.
