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Ethyl Isothiocyanate
CAS: 542-85-8 | C3H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-85-8
Molecular Formula:
C3H5NS
Molecular Mass:
87.15 g/mol
Names and Synonyms:
Ethyl Isothiocyanate
Ethane, isothiocyanato-
Isothiocyanic acid, ethyl ester
Isothiocyanatoethane
Ethyl isothiocyanate
Ethyl mustard oil
NSC 84212
Ethyl thioisocyanate
1-Isothiocyanatoethane
Identifiers:
SMILES:
CCN=C=S
InChI:
InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
Key Properties
Boiling Point
131.5 °C
CAS Common Chemistry
Melting Point
-5.9 °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 | 87.15 g/mol | CAS Common Chemistry |
| 87.14699999999999 g/mol | RDKit | |
| 87.01427016 g/mol | RDKit | |
| Boiling Point | 131.5 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HBNYJWAFDZLWRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.9 °C | CAS Common Chemistry |
| Name | Ethyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.1091 | RDKit |
| Molar Refractivity | 25.566999999999993 | RDKit |
