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Molecule
Thiocyanic Acid, Chloromethyl Ester
CAS: 3268-79-9 · C2H2ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3268-79-9
- Molecular Formula
- C2H2ClNS
- Molecular Mass
- 107.57 g/mol
Identifiers
CAS Registry Number
3268-79-9
SMILES
N#CSCCl
InChI Key
UXUCVNXUWOLPRU-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClNS/c3-1-5-2-4/h1H2
Names and Synonyms
- Thiocyanic Acid, Chloromethyl Ester Systematic Name
- Thiocyanic acid, chloromethyl ester Synonym
- Chloromethyl thiocyanate Synonym
- (Chloromethyl)thiocyanogen Synonym
- 1-Chloro-1-thiocyanomethane Synonym
- NSC 96962 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.57 g/mol | CAS Common Chemistry |
| 107.56500000000001 g/mol | RDKit | |
| 107.565 g/mol | RDKit | |
| 107.555 g/mol | chempirical lib | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 @ 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 |
| 1.397 | RDKit | |
| 1.29 | chempirical lib | |
| Molar Refractivity | 23.924 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 106.959647744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 107.57 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
