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4-Methyl-3-Nitrobenzenemethanol
CAS: 40870-59-5 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40870-59-5
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
4-Methyl-3-Nitrobenzenemethanol
Benzenemethanol, 4-methyl-3-nitro-
Benzyl alcohol, 4-methyl-3-nitro-
4-Methyl-3-nitrobenzenemethanol
3-Nitro-4-methylbenzyl alcohol
4-Methyl-3-nitrobenzyl alcohol
(4-Methyl-3-nitro-phenyl)-methanol
(4-Methyl-3-nitrophenyl)methanol
Identifiers:
SMILES:
Cc1ccc(CO)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(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 |
| 167.164 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=URCWIFSXDARYLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-3-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 |
