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2-Iodo-1-Methoxy-4-Nitrobenzene
CAS: 5399-03-1 | C7H6INO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5399-03-1
Molecular Formula:
C7H6INO3
Molecular Mass:
279.03 g/mol
Names and Synonyms:
2-Iodo-1-Methoxy-4-Nitrobenzene
Benzene, 2-iodo-1-methoxy-4-nitro-
Anisole, 2-iodo-4-nitro-
2-Iodo-1-methoxy-4-nitrobenzene
2-Iodo-4-nitroanisole
1-Iodo-2-methoxy-5-nitrobenzene
NSC 3739
3-Iodo-4-methoxy-1-nitrobenzene
3-Iodo-4-(methoxy)nitrobenzene
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])cc1I
InChI:
InChI=1S/C7H6INO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
Key Properties
Melting Point
94 °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 | 279.03 g/mol | CAS Common Chemistry |
| 279.033 g/mol | RDKit | |
| 278.939241052 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 |
| LogP | 2.208 | RDKit |
| Molar Refractivity | 52.36540000000002 | RDKit |
