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Molecule
3-Nitrophenyl Isocyanate
CAS: 3320-87-4 · C7H4N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3320-87-4
- Molecular Formula
- C7H4N2O3
- Molecular Mass
- 164.12 g/mol
Identifiers
CAS Registry Number
3320-87-4
SMILES
O=C=Nc1cccc([N+](=O)[O-])c1
InChI Key
GFFGYTMCNVMFAJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
Names and Synonyms
- 3-Nitrophenyl Isocyanate Systematic Name
- Benzene, 1-isocyanato-3-nitro- Synonym
- Isocyanic acid, m-nitrophenyl ester Synonym
- 1-Isocyanato-3-nitrobenzene Synonym
- m-Nitrophenyl isocyanate Synonym
- 3-Nitrophenyl isocyanate Synonym
- 1-Nitro-3-isocyanatobenzene Synonym
- NSC 5385 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.11999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GFFGYTMCNVMFAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 3-Nitrophenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5621 | RDKit |
| Molar Refractivity | 40.87790000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.022191988 g/mol | RDKit |
| Boiling Point | 130-131 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
|---|
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 = 164.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O3.
