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Molecule
2-Methyl-4-Nitrosophenol
CAS: 6971-38-6 · C7H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6971-38-6
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
6971-38-6
SMILES
Cc1cc(N=O)ccc1O
InChI Key
PMTVEXBJLIRTEJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3
Names and Synonyms
- 2-Methyl-4-Nitrosophenol Systematic Name
- Phenol, 2-methyl-4-nitroso- Synonym
- o-Cresol, 4-nitroso- Synonym
- 2-Methyl-4-nitrosophenol Synonym
- p-Nitroso-o-cresol Synonym
- NSC 66508 Synonym
- NSC 677555 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| Canonical SMILES | O=NC1=CC=C(O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PMTVEXBJLIRTEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133-134 °C | CAS Common Chemistry |
| Name | 2-Methyl-4-nitrosophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 2.09852 | RDKit |
| 2.0985 | RDKit | |
| Molar Refractivity | 38.298800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
