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Tropeolin
CAS: 3012-37-1 | C8H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3012-37-1
Molecular Formula:
C8H7NS
Molecular Mass:
149.22 g/mol
Names and Synonyms:
Tropeolin
Thiocyanic acid, phenylmethyl ester
Thiocyanic acid, benzyl ester
Tropeolin
Benzyl thiocyanate
Solvat 14
α-Thiocyanatotoluene
NSC 130266
NSC 1729
(Thiocyanatomethyl)benzene
Identifiers:
SMILES:
N#CSCc1ccccc1
InChI:
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
Key Properties
Boiling Point
232 °C
CAS Common Chemistry
Melting Point
43 °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 | 149.22 g/mol | CAS Common Chemistry |
| 149.218 g/mol | RDKit | |
| 149.029920224 g/mol | RDKit | |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ABNDFSOIUFLJAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | Tropeolin | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.40088 | RDKit |
| Molar Refractivity | 43.35000000000002 | RDKit |
