Back to Search
Molecule
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
Identifiers
CAS Registry Number
40870-59-5
SMILES
Cc1ccc(CO)cc1[N+](=O)[O-]
InChI Key
URCWIFSXDARYLY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4,10H,5H2,1H3
Names and Synonyms
- 4-Methyl-3-Nitrobenzenemethanol Systematic Name
- Benzenemethanol, 4-methyl-3-nitro- Synonym
- Benzyl alcohol, 4-methyl-3-nitro- Synonym
- 4-Methyl-3-nitrobenzenemethanol Synonym
- 3-Nitro-4-methylbenzyl alcohol Synonym
- 4-Methyl-3-nitrobenzyl alcohol Synonym
- (4-Methyl-3-nitro-phenyl)-methanol Synonym
- (4-Methyl-3-nitrophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 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 |
| 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
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.
External Resources
Convert
Quick conversion
MW = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
