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Molecule
Tropeolin
CAS: 3012-37-1 · C8H7NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3012-37-1
- Molecular Formula
- C8H7NS
- Molecular Mass
- 149.22 g/mol
Identifiers
CAS Registry Number
3012-37-1
SMILES
N#CSCc1ccccc1
InChI Key
ABNDFSOIUFLJAH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
Names and Synonyms
- Tropeolin Synonym
- Thiocyanic acid, phenylmethyl ester Synonym
- Thiocyanic acid, benzyl ester Synonym
- Tropeolin Synonym
- Benzyl thiocyanate Synonym
- Solvat 14 Synonym
- α-Thiocyanatotoluene Synonym
- NSC 130266 Synonym
- NSC 1729 Synonym
- (Thiocyanatomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.22 g/mol | CAS Common Chemistry |
| 149.218 g/mol | RDKit | |
| 149.211 g/mol | chempirical lib | |
| 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 |
| 2.4009 | RDKit | |
| Molar Refractivity | 43.35000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.029920224 g/mol | RDKit |
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 = 149.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NS.
