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Molecule
3-Pyridyl Isothiocyanate
CAS: 17452-27-6 · C6H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17452-27-6
- Molecular Formula
- C6H4N2S
- Molecular Mass
- 136.18 g/mol
Identifiers
CAS Registry Number
17452-27-6
SMILES
S=C=Nc1cccnc1
InChI Key
VMSZFBSYWXMXRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
Names and Synonyms
- 3-Pyridyl Isothiocyanate Synonym
- Pyridine, 3-isothiocyanato- Synonym
- Isothiocyanic acid, 3-pyridyl ester Synonym
- 3-Isothiocyanatopyridine Synonym
- 3-Pyridyl isothiocyanate Synonym
- Pyridin-3-yl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.18 g/mol | CAS Common Chemistry |
| 136.179 g/mol | RDKit | |
| 136.172 g/mol | chempirical lib | |
| Boiling Point | 231-233 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VMSZFBSYWXMXRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106.5-108 °C | CAS Common Chemistry |
| Name | 3-Pyridyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.25 Ų | RDKit |
| LogP | 1.8158999999999996 | RDKit |
| 1.8159 | RDKit | |
| Molar Refractivity | 38.923000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 136.18 g/mol. Edit any field — others recompute live.
