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Molecule
3-Methyl-4-Nitrobenzenemethanol
CAS: 80866-75-7 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80866-75-7
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
80866-75-7
SMILES
Cc1cc(CO)ccc1[N+](=O)[O-]
InChI Key
KOVQGYQQVNCUBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3
Names and Synonyms
- 3-Methyl-4-Nitrobenzenemethanol Synonym
- Benzenemethanol, 3-methyl-4-nitro- Synonym
- 3-Methyl-4-nitrobenzenemethanol Synonym
- 3-Methyl-4-nitrobenzyl alcohol Synonym
- (3-Methyl-4-nitrophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16399999999996 g/mol | RDKit | |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOVQGYQQVNCUBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-4-nitrobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.3955199999999999 | RDKit |
| 1.3955 | RDKit | |
| Molar Refractivity | 43.75620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
