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Molecule
3-Methoxy-4-Nitrophenol
CAS: 16292-95-8 · C7H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16292-95-8
- Molecular Formula
- C7H7NO4
- Molecular Mass
- 169.14 g/mol
Identifiers
CAS Registry Number
16292-95-8
SMILES
COc1cc(O)ccc1[N+](=O)[O-]
InChI Key
VDQSACYMBGQMFC-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3
Names and Synonyms
- 3-Methoxy-4-Nitrophenol Synonym
- Phenol, 3-methoxy-4-nitro- Synonym
- 3-Methoxy-4-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.14 g/mol | CAS Common Chemistry |
| 169.13599999999997 g/mol | RDKit | |
| 169.136 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDQSACYMBGQMFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 3-Methoxy-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.6 Ų | RDKit |
| 67.76 Ų | chempirical lib | |
| LogP | 1.3089999999999997 | RDKit |
| 1.309 | RDKit | |
| Molar Refractivity | 41.313200000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 169.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 169.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO4.
