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Thiocyanic Acid, Chloromethyl Ester
CAS: 3268-79-9 | C2H2ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3268-79-9
Molecular Formula:
C2H2ClNS
Molecular Mass:
107.57 g/mol
Names and Synonyms:
Thiocyanic Acid, Chloromethyl Ester
Thiocyanic acid, chloromethyl ester
Chloromethyl thiocyanate
(Chloromethyl)thiocyanogen
1-Chloro-1-thiocyanomethane
NSC 96962
Identifiers:
SMILES:
N#CSCCl
InChI:
InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2
Key Properties
Boiling Point
185 °C
CAS Common Chemistry
Density
1.37 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 | 107.57 g/mol | CAS Common Chemistry |
| 107.56500000000001 g/mol | RDKit | |
| 106.959647744 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSCCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UXUCVNXUWOLPRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiocyanic acid, chloromethyl ester | 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 | 23.79 Ų | RDKit |
| LogP | 1.39698 | RDKit |
| Molar Refractivity | 23.924 | RDKit |
