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Molecule
1,4-Dinitrosobenzene
CAS: 105-12-4 · C6H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-12-4
- Molecular Formula
- C6H4N2O2
- Molecular Mass
- 136.11 g/mol
Identifiers
CAS Registry Number
105-12-4
SMILES
O=Nc1ccc(N=O)cc1
InChI Key
MKZXROSCOHNKDX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H
Names and Synonyms
- 1,4-Dinitrosobenzene Systematic Name
- Benzene, 1,4-dinitroso- Synonym
- Benzene, p-dinitroso- Synonym
- 1,4-Dinitrosobenzene Synonym
- p-Dinitrosobenzene Synonym
- RD 3435-49 Synonym
- Actor DB Synonym
- NSC 4771 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.11 g/mol | CAS Common Chemistry |
| 136.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=NC1=CC=C(N=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MKZXROSCOHNKDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C (decomp) | CAS Common Chemistry |
| Name | 1,4-Dinitrosobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 2.4824 | RDKit |
| Molar Refractivity | 37.35200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 136.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O2.
