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4-Iodo-4′-Nitro-1,1′-Biphenyl
CAS: 29170-08-9 | C12H8INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29170-08-9
Molecular Formula:
C12H8INO2
Molecular Mass:
325.11 g/mol
Names and Synonyms:
4-Iodo-4′-Nitro-1,1′-Biphenyl
1,1′-Biphenyl, 4-iodo-4′-nitro-
Biphenyl, 4-iodo-4′-nitro-
4-Iodo-4′-nitro-1,1′-biphenyl
4-Iodo-4′-nitrobiphenyl
4′-Iodo-4-nitro-1,1′-biphenyl
4-Iodo-4′-nitro-[1,1′-biphenyl]-
1-(4-Iodophenyl)-4-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-c2ccc(I)cc2)cc1
InChI:
InChI=1S/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H
Key Properties
Melting Point
204 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
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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 | 325.11 g/mol | CAS Common Chemistry |
| 325.105 g/mol | RDKit | |
| 324.95997649599997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C=2C=CC(I)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YEDVRRNLTGKJSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 4-Iodo-4′-nitro-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.8664000000000014 | RDKit |
| Molar Refractivity | 71.24940000000002 | RDKit |
