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Molecule
4-Nitro-O-Xylene
CAS: 99-51-4 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-51-4
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
99-51-4
SMILES
Cc1ccc([N+](=O)[O-])cc1C
InChI Key
HFZKOYWDLDYELC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
Names and Synonyms
- 4-Nitro-O-Xylene Systematic Name
- Benzene, 1,2-dimethyl-4-nitro- Synonym
- o-Xylene, 4-nitro- Synonym
- 1,2-Dimethyl-4-nitrobenzene Synonym
- 4-Nitro-1,2-dimethylbenzene Synonym
- 3,4-Dimethyl-1-nitrobenzene Synonym
- 4-Nitro-o-xylene Synonym
- NSC 66555 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFZKOYWDLDYELC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 4-Nitro-o-xylene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.21164 | RDKit |
| 2.2116 | RDKit | |
| Molar Refractivity | 42.57040000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 254 °C @ 760 Torr | CAS Common Chemistry |
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
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
