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4-Iodobiphenyl
CAS: 1591-31-7 | C12H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1591-31-7
Molecular Formula:
C12H9I
Molecular Mass:
280.11 g/mol
Names and Synonyms:
4-Iodobiphenyl
1,1′-Biphenyl, 4-iodo-
Biphenyl, 4-iodo-
4-Iodo-1,1′-biphenyl
p-Phenyliodobenzene
4-Iodobiphenyl
p-Iodobiphenyl
4-Biphenyl iodide
4-Iododiphenyl
p-(Iodophenyl)benzene
4-Phenyliodobenzene
NSC 3791
4-Phenyl-1-iodobenzene
1-Iodo-4-phenylbenzene
Identifiers:
SMILES:
Ic1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C12H9I/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Key Properties
Boiling Point
320 °C
CAS Common Chemistry
Melting Point
113.5 °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 | 280.11 g/mol | CAS Common Chemistry |
| 280.108 g/mol | RDKit | |
| 279.974898288 g/mol | RDKit | |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9I/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=NXYICUMSYKIABQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113.5 °C | CAS Common Chemistry |
| Name | 4-Iodobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.9582000000000024 | RDKit |
| Molar Refractivity | 64.59500000000003 | RDKit |
