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Molecule
2-Methyl-4-Nitrophenol
CAS: 99-53-6 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-53-6
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
99-53-6
SMILES
Cc1cc([N+](=O)[O-])ccc1O
InChI Key
KDQPMQNHVQVVMR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
Names and Synonyms
- 2-Methyl-4-Nitrophenol Systematic Name
- Phenol, 2-methyl-4-nitro- Synonym
- o-Cresol, 4-nitro- Synonym
- 2-Methyl-4-nitrophenol Synonym
- p-Nitro-o-cresol Synonym
- 4-Nitro-o-cresol Synonym
- 4-Nitro-2-methylphenol Synonym
- 2-Hydroxy-5-nitrotoluene Synonym
- NSC 1022 Synonym
- 1-Hydroxy-2-methyl-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDQPMQNHVQVVMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | 2-Methyl-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.6088199999999997 | RDKit |
| 1.6088 | RDKit | |
| Molar Refractivity | 39.49820000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
