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Molecule
1-Chloro-4-Isocyanato-2-Nitrobenzene
CAS: 40397-96-4 · C7H3ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40397-96-4
- Molecular Formula
- C7H3ClN2O3
- Molecular Mass
- 198.56 g/mol
Identifiers
CAS Registry Number
40397-96-4
SMILES
O=C=Nc1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
ZCPHLSPLEGBTCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H
Names and Synonyms
- 1-Chloro-4-Isocyanato-2-Nitrobenzene Systematic Name
- Benzene, 1-chloro-4-isocyanato-2-nitro- Synonym
- Isocyanic acid, 4-chloro-3-nitrophenyl ester Synonym
- 1-Chloro-4-isocyanato-2-nitrobenzene Synonym
- 4-Chloro-3-nitrophenyl isocyanate Synonym
- 3-Nitro-4-chlorophenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.56 g/mol | CAS Common Chemistry |
| 198.56499999999997 g/mol | RDKit | |
| 198.565 g/mol | RDKit | |
| 198.562 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZCPHLSPLEGBTCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-isocyanato-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 | 2.2155000000000005 | RDKit |
| 2.2155 | RDKit | |
| Molar Refractivity | 45.8879 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.983219636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 198.56 g/mol. Edit any field — others recompute live.
