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4-Bromo-9,9′-Spirobi[9H-Fluorene]
CAS: 1161009-88-6 | C25H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1161009-88-6
Molecular Formula:
C25H15Br
Molecular Mass:
395.30 g/mol
Names and Synonyms:
4-Bromo-9,9′-Spirobi[9H-Fluorene]
9,9′-Spirobi[9H-fluorene], 4-bromo-
4-Bromo-9,9′-spirobi[9H-fluorene]
4-Bromo-9,9′-spirobi[fluorene]
4-Bromospiro[fluorene-9,9′-fluorene]
Identifiers:
SMILES:
Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21
InChI:
InChI=1S/C25H15Br/c26-23-15-7-14-22-24(23)18-10-3-6-13-21(18)25(22)19-11-4-1-8-16(19)17-9-2-5-12-20(17)25/h1-15H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.30 g/mol | CAS Common Chemistry |
| 395.2990000000001 g/mol | RDKit | |
| 394.03571258000005 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC2=C1C3=CC=CC=C3C42C=5C=CC=CC5C=6C=CC=CC64 | CAS Common Chemistry |
| InChI | InChI=1S/C25H15Br/c26-23-15-7-14-22-24(23)18-10-3-6-13-21(18)25(22)19-11-4-1-8-16(19)17-9-2-5-12-20(17)25/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=GQXFSXMUBDPXBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 |
| Molar Refractivity | 110.44000000000001 | RDKit |
