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Molecule
Ethyl 2-Isothiocyanatoacetate
CAS: 24066-82-8 · C5H7NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24066-82-8
- Molecular Formula
- C5H7NO2S
- Molecular Mass
- 145.18 g/mol
Identifiers
CAS Registry Number
24066-82-8
SMILES
CCOC(=O)CN=C=S
InChI Key
IYPSSPPKMLXXRN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
Names and Synonyms
- Ethyl 2-Isothiocyanatoacetate Synonym
- Acetic acid, 2-isothiocyanato-, ethyl ester Synonym
- Acetic acid, isothiocyanato-, ethyl ester Synonym
- Ethyl 2-isothiocyanatoacetate Synonym
- Carbethoxymethyl isothiocyanate Synonym
- Carboethoxymethyl isothiocyanate Synonym
- Ethyl isothiocyanatoacetate Synonym
- Ethoxycarbonylmethyl isothiocyanate Synonym
- Isothiocyanatoacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.18 g/mol | CAS Common Chemistry |
| 145.183 g/mol | RDKit | |
| 145.176 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1710 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 145.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 145.18 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
