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Ethyl 2-Isothiocyanatoacetate
CAS: 24066-82-8 | C5H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24066-82-8
Molecular Formula:
C5H7NO2S
Molecular Mass:
145.18 g/mol
Names and Synonyms:
Ethyl 2-Isothiocyanatoacetate
Acetic acid, 2-isothiocyanato-, ethyl ester
Acetic acid, isothiocyanato-, ethyl ester
Ethyl 2-isothiocyanatoacetate
Carbethoxymethyl isothiocyanate
Carboethoxymethyl isothiocyanate
Ethyl isothiocyanatoacetate
Ethoxycarbonylmethyl isothiocyanate
Isothiocyanatoacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CN=C=S
InChI:
InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
Key Properties
Boiling Point
215 °C
CAS Common Chemistry
Density
1.17 g/cm³
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 | 145.18 g/mol | CAS Common Chemistry |
| 145.183 g/mol | RDKit | |
| 145.019749464 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1710 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CN=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYPSSPPKMLXXRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-isothiocyanatoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 0.6523 | RDKit |
| Molar Refractivity | 36.52600000000001 | RDKit |
