Back to Search
Molecule
Thiocyanic Acid, 2-(4-Chlorophenyl)-2-Oxoethyl Ester
CAS: 19339-59-4 · C9H6ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19339-59-4
- Molecular Formula
- C9H6ClNOS
- Molecular Mass
- 211.67 g/mol
Identifiers
CAS Registry Number
19339-59-4
SMILES
N#CSCC(=O)c1ccc(Cl)cc1
InChI Key
JSIQRJQKMVTGJN-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2
Names and Synonyms
- Thiocyanic Acid, 2-(4-Chlorophenyl)-2-Oxoethyl Ester Systematic Name
- Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester Synonym
- Thiocyanic acid, p-chlorophenacyl ester Synonym
- p-Chlorobenzoylmethyl thiocyanate Synonym
- 1-(4-Chlorophenyl)-2-thiocyanatoethanone Synonym
- p-Chlorophenacyl thiocyanate Synonym
- 4-Chlorophenacyl thiocyanate Synonym
- NSC 100737 Synonym
- NSC 45262 Synonym
- 1-(4-Chlorophenyl)-2-(cyanosulfanyl)ethan-1-one Synonym
- 2-(4-Chlorophenyl)-2-oxoethyl thiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.67 g/mol | CAS Common Chemistry |
| 211.673 g/mol | RDKit | |
| 211.663 g/mol | chempirical lib | |
| Canonical SMILES | N#CSCC(=O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JSIQRJQKMVTGJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.6-139.2 °C | CAS Common Chemistry |
| Name | Thiocyanic acid, 2-(4-chlorophenyl)-2-oxoethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.736980000000001 | RDKit |
| 2.737 | RDKit | |
| Molar Refractivity | 53.85350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 210.985862492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 211.67 g/mol. Edit any field — others recompute live.
