Back to Search
4-Chloro-2-Methoxy-1-Nitrobenzene
CAS: 6627-53-8 | C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6627-53-8
Molecular Formula:
C7H6ClNO3
Molecular Mass:
187.58 g/mol
Names and Synonyms:
4-Chloro-2-Methoxy-1-Nitrobenzene
Benzene, 4-chloro-2-methoxy-1-nitro-
Anisole, 5-chloro-2-nitro-
4-Chloro-2-methoxy-1-nitrobenzene
2-Nitro-5-chloroanisole
4-Chloro-2-methoxynitrobenzene
5-Chloro-2-nitroanisole
1-Chloro-3-methoxy-4-nitrobenzene
2-Methoxy-4-chloronitrobenzene
5-Chloro-2-nitrophenyl methyl ether
NSC 60112
4-Chloro-2-(methyloxy)-1-nitrobenzene
3-Methoxy-4-nitro-1-chlorobenzene
Identifiers:
SMILES:
COc1cc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
Key Properties
Melting Point
70 °C @ Solvent: Methanol
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 | 187.58 g/mol | CAS Common Chemistry |
| 187.582 g/mol | RDKit | |
| 187.003620732 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABEUJUYEUCCZQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 4-Chloro-2-methoxy-1-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 | 2.2568 | RDKit |
| Molar Refractivity | 44.658400000000015 | RDKit |
