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4,4′-Diiodo-1,1′-Biphenyl
CAS: 3001-15-8 | C12H8I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3001-15-8
Molecular Formula:
C12H8I2
Molecular Mass:
406.00 g/mol
Names and Synonyms:
4,4′-Diiodo-1,1′-Biphenyl
1,1′-Biphenyl, 4,4′-diiodo-
Biphenyl, 4,4′-diiodo-
4,4′-Diiodo-1,1′-biphenyl
4,4′-Diiodobiphenyl
4,4′-Diiododiphenyl
p,p′-Diiodobiphenyl
1-Iodo-4-(4-iodophenyl)benzene
Identifiers:
SMILES:
Ic1ccc(-c2ccc(I)cc2)cc1
InChI:
InChI=1S/C12H8I2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
Key Properties
Melting Point
202 °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 | 406.00 g/mol | CAS Common Chemistry |
| 406.004 g/mol | RDKit | |
| 405.871546256 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 |
| Molar Refractivity | 77.31200000000001 | RDKit |
