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Molecule
1-Chloro-2-Methoxy-4-Nitrobenzene
CAS: 1009-36-5 · C7H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1009-36-5
- Molecular Formula
- C7H6ClNO3
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
1009-36-5
SMILES
COc1cc([N+](=O)[O-])ccc1Cl
InChI Key
JXIJUAWSDBACEB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
Names and Synonyms
- 1-Chloro-2-Methoxy-4-Nitrobenzene Synonym
- Benzene, 1-chloro-2-methoxy-4-nitro- Synonym
- Anisole, 2-chloro-5-nitro- Synonym
- 1-Chloro-2-methoxy-4-nitrobenzene Synonym
- 2-Chloro-5-nitroanisole Synonym
- 2-Methoxy-4-nitrochlorobenzene Synonym
- 4-Chloro-3-methoxynitrobenzene Synonym
- 2-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(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JXIJUAWSDBACEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5 °C | CAS Common Chemistry |
| Name | 1-Chloro-2-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 |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.2568 | RDKit |
| Molar Refractivity | 44.65840000000002 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...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 187.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO3.
