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2,7-Diiodo-9,9-Dimethyl-9H-Fluorene
CAS: 144981-86-2 | C15H12I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144981-86-2
Molecular Formula:
C15H12I2
Molecular Mass:
446.07 g/mol
Names and Synonyms:
2,7-Diiodo-9,9-Dimethyl-9H-Fluorene
9H-Fluorene, 2,7-diiodo-9,9-dimethyl-
2,7-Diiodo-9,9-dimethyl-9H-fluorene
2,7-Diiodo-9,9-dimethylfluorene
9,9-Dimethyl-2,7-diiodofluorene
9,9-Dimethyl-9H-2,7-diiodofluorene
Identifiers:
SMILES:
CC1(C)c2cc(I)ccc2-c2ccc(I)cc21
InChI:
InChI=1S/C15H12I2/c1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-8H,1-2H3
Key Properties
Melting Point
195 °C
CAS Common Chemistry
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 | 446.07 g/mol | CAS Common Chemistry |
| 446.0690000000001 g/mol | RDKit | |
| 445.902846384 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC=2C3=CC=C(I)C=C3C(C2C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12I2/c1-15(2)13-7-9(16)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYOWFFGLGGCYSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | 2,7-Diiodo-9,9-dimethyl-9H-fluorene | 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 | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.202100000000003 | RDKit |
| Molar Refractivity | 89.44000000000001 | RDKit |
