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Molecule
4-Iodobiphenyl
CAS: 1591-31-7 · C12H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1591-31-7
- Molecular Formula
- C12H9I
- Molecular Mass
- 280.11 g/mol
Identifiers
CAS Registry Number
1591-31-7
SMILES
Ic1ccc(-c2ccccc2)cc1
InChI Key
NXYICUMSYKIABQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9I/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4-Iodobiphenyl Synonym
- 1,1′-Biphenyl, 4-iodo- Synonym
- Biphenyl, 4-iodo- Synonym
- 4-Iodo-1,1′-biphenyl Synonym
- p-Phenyliodobenzene Synonym
- 4-Iodobiphenyl Synonym
- p-Iodobiphenyl Synonym
- 4-Biphenyl iodide Synonym
- 4-Iododiphenyl Synonym
- p-(Iodophenyl)benzene Synonym
- 4-Phenyliodobenzene Synonym
- NSC 3791 Synonym
- 4-Phenyl-1-iodobenzene Synonym
- 1-Iodo-4-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.11 g/mol | CAS Common Chemistry |
| 280.108 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 |
| 3.9582 | RDKit | |
| Molar Refractivity | 64.59500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 279.974898288 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
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140
120
100
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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.
External Resources
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MW = 280.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9I.
