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1-Methoxy-2,3-Dimethyl-4-Nitrobenzene
CAS: 81029-03-0 | C9H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81029-03-0
Molecular Formula:
C9H11NO3
Molecular Mass:
181.19 g/mol
Names and Synonyms:
1-Methoxy-2,3-Dimethyl-4-Nitrobenzene
Benzene, 1-methoxy-2,3-dimethyl-4-nitro-
Anisole, 2,3-dimethyl-4-nitro-
1-Methoxy-2,3-dimethyl-4-nitrobenzene
2,3-Dimethyl-4-nitroanisole
4-Methoxy-2,3-dimethylnitrobenzene
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])c(C)c1C
InChI:
InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3
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 | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.073893212 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUBFMQLUMHKYOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methoxy-2,3-dimethyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| LogP | 2.2202399999999995 | RDKit |
| Molar Refractivity | 49.12240000000002 | RDKit |
