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Molecule
4-Iodo-4′-Nitro-1,1′-Biphenyl
CAS: 29170-08-9 · C12H8INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29170-08-9
- Molecular Formula
- C12H8INO2
- Molecular Mass
- 325.11 g/mol
Identifiers
CAS Registry Number
29170-08-9
SMILES
O=[N+]([O-])c1ccc(-c2ccc(I)cc2)cc1
InChI Key
YEDVRRNLTGKJSW-UHFFFAOYSA-N
InChI
InChI=1S/C12H8INO2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H
Names and Synonyms
- 4-Iodo-4′-Nitro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-iodo-4′-nitro- Synonym
- Biphenyl, 4-iodo-4′-nitro- Synonym
- 4-Iodo-4′-nitro-1,1′-biphenyl Synonym
- 4-Iodo-4′-nitrobiphenyl Synonym
- 4′-Iodo-4-nitro-1,1′-biphenyl Synonym
- 4-Iodo-4′-nitro-[1,1′-biphenyl]- Synonym
- 1-(4-Iodophenyl)-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.11 g/mol | CAS Common Chemistry |
| 325.105 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 |
| 3.8664 | RDKit | |
| Molar Refractivity | 71.24940000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 324.95997649599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 325.11 g/mol. Edit any field — others recompute live.
