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Molecule
4-Isocyanato-1-Methyl-2-Nitrobenzene
CAS: 13471-69-7 · C8H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13471-69-7
- Molecular Formula
- C8H6N2O3
- Molecular Mass
- 178.15 g/mol
Identifiers
CAS Registry Number
13471-69-7
SMILES
Cc1ccc(N=C=O)cc1[N+](=O)[O-]
InChI Key
OIORBBLUSMONPW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3
Names and Synonyms
- 4-Isocyanato-1-Methyl-2-Nitrobenzene Synonym
- Benzene, 4-isocyanato-1-methyl-2-nitro- Synonym
- Isocyanic acid, 3-nitro-p-tolyl ester Synonym
- 4-Isocyanato-1-methyl-2-nitrobenzene Synonym
- 4-Isocyanato-2-nitrotoluene Synonym
- 3-Nitro-4-methylphenyl isocyanate Synonym
- 4-Methyl-3-nitrophenyl isocyanate Synonym
- 2-Nitro-4-isocyanatotoluene Synonym
- NSC 158456 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.147 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIORBBLUSMONPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isocyanato-1-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.57 Ų | RDKit |
| 67.73 Ų | chempirical lib | |
| LogP | 1.8705200000000004 | RDKit |
| 1.8705 | RDKit | |
| Molar Refractivity | 45.61490000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 178.037842052 g/mol | RDKit |
| Boiling Point | 100-102 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 178.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O3.
