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Molecule
Acetyl Chloride, 2-(4-Pyridinylthio)-, Hydrochloride (1:1)
CAS: 27230-51-9 · C7H7Cl2NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27230-51-9
- Molecular Formula
- C7H7Cl2NOS
- Molecular Mass
- 224.11 g/mol
Identifiers
CAS Registry Number
27230-51-9
SMILES
Cl.O=C(Cl)CSc1ccncc1
InChI Key
ONINFWNBKWMUCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNOS.ClH/c8-7(10)5-11-6-1-3-9-4-2-6;/h1-4H,5H2;1H
Names and Synonyms
- Acetyl Chloride, 2-(4-Pyridinylthio)-, Hydrochloride (1:1) Systematic Name
- Acetyl chloride, 2-(4-pyridinylthio)-, hydrochloride (1:1) Synonym
- Acetyl chloride, (4-pyridylthio)-, hydrochloride Synonym
- Acetyl chloride, (4-pyridinylthio)-, hydrochloride Synonym
- (4-Pyridylthio)acetyl chloride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.11 g/mol | CAS Common Chemistry |
| 224.11200000000002 g/mol | RDKit | |
| 224.112 g/mol | RDKit | |
| 225.992 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(Cl)CSC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNOS.ClH/c8-7(10)5-11-6-1-3-9-4-2-6;/h1-4H,5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ONINFWNBKWMUCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetyl chloride, 2-(4-pyridinylthio)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 2.3609 | RDKit |
| 2.24 | chempirical lib | |
| Molar Refractivity | 53.069000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 222.962540204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 224.11 g/mol. Edit any field — others recompute live.
