Back to Search
Molecule
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
Identifiers
CAS Registry Number
6627-53-8
SMILES
COc1cc(Cl)ccc1[N+](=O)[O-]
InChI Key
ABEUJUYEUCCZQF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
Names and Synonyms
- 4-Chloro-2-Methoxy-1-Nitrobenzene Synonym
- Benzene, 4-chloro-2-methoxy-1-nitro- Synonym
- Anisole, 5-chloro-2-nitro- Synonym
- 4-Chloro-2-methoxy-1-nitrobenzene Synonym
- 2-Nitro-5-chloroanisole Synonym
- 4-Chloro-2-methoxynitrobenzene Synonym
- 5-Chloro-2-nitroanisole Synonym
- 1-Chloro-3-methoxy-4-nitrobenzene Synonym
- 2-Methoxy-4-chloronitrobenzene Synonym
- 5-Chloro-2-nitrophenyl methyl ether Synonym
- NSC 60112 Synonym
- 4-Chloro-2-(methyloxy)-1-nitrobenzene Synonym
- 3-Methoxy-4-nitro-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.582 g/mol | RDKit | |
| 187.579 g/mol | chempirical lib | |
| 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 |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.2568 | RDKit |
| Molar Refractivity | 44.658400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.003620732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 187.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO3.
