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Molecule
4,4′-Diiodo-1,1′-Biphenyl
CAS: 3001-15-8 · C12H8I2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3001-15-8
- Molecular Formula
- C12H8I2
- Molecular Mass
- 406.00 g/mol
Identifiers
CAS Registry Number
3001-15-8
SMILES
Ic1ccc(-c2ccc(I)cc2)cc1
InChI Key
GPYDMVZCPRONLW-UHFFFAOYSA-N
InChI
InChI=1S/C12H8I2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Names and Synonyms
- 4,4′-Diiodo-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4,4′-diiodo- Synonym
- Biphenyl, 4,4′-diiodo- Synonym
- 4,4′-Diiodo-1,1′-biphenyl Synonym
- 4,4′-Diiodobiphenyl Synonym
- 4,4′-Diiododiphenyl Synonym
- p,p′-Diiodobiphenyl Synonym
- 1-Iodo-4-(4-iodophenyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.00 g/mol | CAS Common Chemistry |
| 406.004 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC(=CC1)C2=CC=C(I)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8I2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=GPYDMVZCPRONLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | 4,4′-Diiodo-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.562800000000002 | RDKit |
| 4.5628 | RDKit | |
| 4.15 | chempirical lib | |
| Molar Refractivity | 77.31200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 405.871546256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 406.00 g/mol. Edit any field — others recompute live.
