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3-Methyl-4-Nitrobenzenemethanol
CAS: 80866-75-7 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80866-75-7
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
3-Methyl-4-Nitrobenzenemethanol
Benzenemethanol, 3-methyl-4-nitro-
3-Methyl-4-nitrobenzenemethanol
3-Methyl-4-nitrobenzyl alcohol
(3-Methyl-4-nitrophenyl)methanol
Identifiers:
SMILES:
Cc1cc(CO)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16399999999996 g/mol | RDKit | |
| 167.058243148 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 |
| LogP | 1.3955199999999999 | RDKit |
| Molar Refractivity | 43.75620000000002 | RDKit |
