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3-Isothiocyanatobenzonitrile
CAS: 3125-78-8 | C8H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3125-78-8
Molecular Formula:
C8H4N2S
Molecular Mass:
160.20 g/mol
Names and Synonyms:
3-Isothiocyanatobenzonitrile
Benzonitrile, 3-isothiocyanato-
Isothiocyanic acid, m-cyanophenyl ester
3-Isothiocyanatobenzonitrile
m-Cyanophenyl isothiocyanate
3-Cyanophenyl isothiocyanate
Identifiers:
SMILES:
N#Cc1cccc(N=C=S)c1
InChI:
InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
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 | 160.20 g/mol | CAS Common Chemistry |
| 160.201 g/mol | RDKit | |
| 160.009519128 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(N=C=S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UXCYPHCFQAFVFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Isothiocyanatobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.15 Ų | RDKit |
| LogP | 2.29258 | RDKit |
| Molar Refractivity | 45.84300000000001 | RDKit |
