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1,3-Dichloro-2-Methoxy-5-Nitrobenzene
CAS: 17742-69-7 | C7H5Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17742-69-7
Molecular Formula:
C7H5Cl2NO3
Molecular Mass:
222.03 g/mol
Names and Synonyms:
1,3-Dichloro-2-Methoxy-5-Nitrobenzene
Benzene, 1,3-dichloro-2-methoxy-5-nitro-
Anisole, 2,6-dichloro-4-nitro-
1,3-Dichloro-2-methoxy-5-nitrobenzene
3,5-Dichloro-4-methoxynitrobenzene
2,6-Dichloro-4-nitroanisole
NSC 212118
Identifiers:
SMILES:
COc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChI:
InChI=1S/C7H5Cl2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
Key Properties
Melting Point
97-98 °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 | 222.03 g/mol | CAS Common Chemistry |
| 222.027 g/mol | RDKit | |
| 220.96464838 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(OC)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJYVJKPFYCKNEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | 1,3-Dichloro-2-methoxy-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.9102000000000006 | RDKit |
| Molar Refractivity | 49.66840000000001 | RDKit |
