Back to Search
3-Iodobiphenyl
CAS: 20442-79-9 | C12H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20442-79-9
Molecular Formula:
C12H9I
Molecular Mass:
280.11 g/mol
Names and Synonyms:
3-Iodobiphenyl
1,1′-Biphenyl, 3-iodo-
Biphenyl, 3-iodo-
3-Iodo-1,1′-biphenyl
3-Iodobiphenyl
3-Biphenyl iodide
m-Iodobiphenyl
1-Iodo-3-phenylbenzene
Identifiers:
SMILES:
Ic1cccc(-c2ccccc2)c1
InChI:
InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
Key Properties
Boiling Point
149-152 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
26.5 °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 | 149-152 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=KAQUBIATNWQNRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26.5 °C | CAS Common Chemistry |
| Name | 3-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 |
