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Molecule
3-Nitrophenyl Isothiocyanate
CAS: 3529-82-6 · C7H4N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3529-82-6
- Molecular Formula
- C7H4N2O2S
- Molecular Mass
- 180.19 g/mol
Identifiers
CAS Registry Number
3529-82-6
SMILES
O=[N+]([O-])c1cccc(N=C=S)c1
InChI Key
OEZXLKSZOAWNJU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
Names and Synonyms
- 3-Nitrophenyl Isothiocyanate Synonym
- Benzene, 1-isothiocyanato-3-nitro- Synonym
- Isothiocyanic acid, m-nitrophenyl ester Synonym
- 1-Isothiocyanato-3-nitrobenzene Synonym
- m-Nitrophenyl isothiocyanate Synonym
- 3-Nitrophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.19 g/mol | CAS Common Chemistry |
| 180.188 g/mol | RDKit | |
| 180.181 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(N=C=S)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OEZXLKSZOAWNJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 3-Nitrophenyl isothiocyanate | 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 | 55.5 Ų | RDKit |
| LogP | 2.3291000000000004 | RDKit |
| 2.3291 | RDKit | |
| Molar Refractivity | 47.78240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.999348368 g/mol | RDKit |
| Boiling Point | 180 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 180.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2S.
