Back to Search
3-Pyridyl Isothiocyanate
CAS: 17452-27-6 | C6H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17452-27-6
Molecular Formula:
C6H4N2S
Molecular Mass:
136.18 g/mol
Names and Synonyms:
3-Pyridyl Isothiocyanate
Pyridine, 3-isothiocyanato-
Isothiocyanic acid, 3-pyridyl ester
3-Isothiocyanatopyridine
3-Pyridyl isothiocyanate
Pyridin-3-yl isothiocyanate
Identifiers:
SMILES:
S=C=Nc1cccnc1
InChI:
InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
Key Properties
Boiling Point
231-233 °C
CAS Common Chemistry
Melting Point
106.5-108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.18 g/mol | CAS Common Chemistry |
| 136.179 g/mol | RDKit | |
| 136.009519128 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 38.923000000000016 | RDKit |
