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3-Nitro-O-Xylene
CAS: 83-41-0 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-41-0
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
3-Nitro-O-Xylene
Benzene, 1,2-dimethyl-3-nitro-
o-Xylene, 3-nitro-
1,2-Dimethyl-3-nitrobenzene
3-Nitro-o-xylene
2,3-Dimethylnitrobenzene
2,3-Dimethyl-1-nitrobenzene
3-Nitro-o-xylol
NSC 5402
Identifiers:
SMILES:
Cc1cccc([N+](=O)[O-])c1C
InChI:
InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database | |
| cas-boiling-point | 240 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C1=CC=CC(=C1C)C | Legacy Database | |
| cas-density | 1.1402 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FVHAWXWFPBPFOS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 15 °C | Legacy Database | |
| cas-name | 3-Nitro-o-xylene | Legacy Database | |
| LogP | 2.21164 | RDKit | |
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 43.14 Ų | RDKit |
| Molar | Molar Refractivity | 42.57040000000002 | RDKit |
