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1-Chloro-4-Methoxy-2-Nitrobenzene
CAS: 10298-80-3 | C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10298-80-3
Molecular Formula:
C7H6ClNO3
Molecular Mass:
187.58 g/mol
Names and Synonyms:
1-Chloro-4-Methoxy-2-Nitrobenzene
Benzene, 1-chloro-4-methoxy-2-nitro-
Anisole, 4-chloro-3-nitro-
1-Chloro-4-methoxy-2-nitrobenzene
4-Chloro-3-nitroanisole
2-Nitro-4-methoxychlorobenzene
NSC 47339
Identifiers:
SMILES:
COc1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Key Properties
Boiling Point
210 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
52.5-53.5 °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 | 187.58 g/mol | CAS Common Chemistry |
| 187.582 g/mol | RDKit | |
| 187.003620732 g/mol | RDKit | |
| Boiling Point | 210 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(OC)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HISHUMDTGXICEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.5-53.5 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-methoxy-2-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 |
