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Molecule
1-Chloro-4-Isothiocyanato-2-Nitrobenzene
CAS: 127142-66-9 · C7H3ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127142-66-9
- Molecular Formula
- C7H3ClN2O2S
- Molecular Mass
- 214.63 g/mol
Identifiers
CAS Registry Number
127142-66-9
SMILES
O=[N+]([O-])c1cc(N=C=S)ccc1Cl
InChI Key
ZXGZBHIDSJXKLE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H
Names and Synonyms
- 1-Chloro-4-Isothiocyanato-2-Nitrobenzene Synonym
- Benzene, 1-chloro-4-isothiocyanato-2-nitro- Synonym
- 1-Chloro-4-isothiocyanato-2-nitrobenzene Synonym
- 4-Chloro-3-nitrophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.63 g/mol | CAS Common Chemistry |
| 214.633 g/mol | RDKit | |
| 214.623 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(N=C=S)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZXGZBHIDSJXKLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-isothiocyanato-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 | 55.5 Ų | RDKit |
| LogP | 2.982500000000001 | RDKit |
| 2.9825 | RDKit | |
| Molar Refractivity | 52.792400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.960376016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 214.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClN2O2S.
