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Molecule
Benzene, 1-Ethyl-3-Isothiocyanato-
CAS: 19241-20-4 · C9H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19241-20-4
- Molecular Formula
- C9H9NS
- Molecular Mass
- 163.24 g/mol
Identifiers
CAS Registry Number
19241-20-4
SMILES
CCc1cccc(N=C=S)c1
InChI Key
FRMFJQIVPNSSPX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3
Names and Synonyms
- Benzene, 1-Ethyl-3-Isothiocyanato- Systematic Name
- Benzene, 1-ethyl-3-isothiocyanato- Synonym
- Isothiocyanic acid, m-ethylphenyl ester Synonym
- 3-Ethylphenyl isothiocyanate Synonym
- 1-Ethyl-3-isothiocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.24 g/mol | CAS Common Chemistry |
| 163.24499999999998 g/mol | RDKit | |
| 163.245 g/mol | RDKit | |
| 163.238 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC1=CC=CC(=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRMFJQIVPNSSPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzene, 1-ethyl-3-isothiocyanato- | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.9833000000000016 | RDKit |
| 2.9833 | RDKit | |
| Molar Refractivity | 50.50600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.045570288 g/mol | RDKit |
| Boiling Point | 116 °C @ 7 Torr | CAS Common Chemistry |
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 = 163.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
