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Molecule
3-Iodobiphenyl
CAS: 20442-79-9 · C12H9I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20442-79-9
- Molecular Formula
- C12H9I
- Molecular Mass
- 280.11 g/mol
Identifiers
CAS Registry Number
20442-79-9
SMILES
Ic1cccc(-c2ccccc2)c1
InChI Key
KAQUBIATNWQNRE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
Names and Synonyms
- 3-Iodobiphenyl Synonym
- 1,1′-Biphenyl, 3-iodo- Synonym
- Biphenyl, 3-iodo- Synonym
- 3-Iodo-1,1′-biphenyl Synonym
- 3-Iodobiphenyl Synonym
- 3-Biphenyl iodide Synonym
- m-Iodobiphenyl Synonym
- 1-Iodo-3-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 | |
| 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 |
| 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 |
| Boiling Point | 149-152 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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.
