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Molecule
2-Iodo-1-Methoxy-4-Nitrobenzene
CAS: 5399-03-1 · C7H6INO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5399-03-1
- Molecular Formula
- C7H6INO3
- Molecular Mass
- 279.03 g/mol
Identifiers
CAS Registry Number
5399-03-1
SMILES
COc1ccc([N+](=O)[O-])cc1I
InChI Key
KBQBNJHOTNIGDD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
Names and Synonyms
- 2-Iodo-1-Methoxy-4-Nitrobenzene Synonym
- Benzene, 2-iodo-1-methoxy-4-nitro- Synonym
- Anisole, 2-iodo-4-nitro- Synonym
- 2-Iodo-1-methoxy-4-nitrobenzene Synonym
- 2-Iodo-4-nitroanisole Synonym
- 1-Iodo-2-methoxy-5-nitrobenzene Synonym
- NSC 3739 Synonym
- 3-Iodo-4-methoxy-1-nitrobenzene Synonym
- 3-Iodo-4-(methoxy)nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.03 g/mol | CAS Common Chemistry |
| 279.033 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBQBNJHOTNIGDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 2-Iodo-1-methoxy-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.208 | RDKit |
| Molar Refractivity | 52.36540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 278.939241052 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 = 279.03 g/mol. Edit any field — others recompute live.
