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Molecule
O-(4-Methylphenyl) Carbonochloridothioate
CAS: 937-63-3 · C8H7ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 937-63-3
- Molecular Formula
- C8H7ClOS
- Molecular Mass
- 186.66 g/mol
Identifiers
CAS Registry Number
937-63-3
SMILES
Cc1ccc(OC(=S)Cl)cc1
InChI Key
UNCAXIZUVRKBMN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3
Names and Synonyms
- O-(4-Methylphenyl) Carbonochloridothioate Synonym
- Carbonochloridothioic acid, O-(4-methylphenyl) ester Synonym
- Formic acid, chlorothio-, O-p-tolyl ester Synonym
- O-(4-Methylphenyl) carbonochloridothioate Synonym
- p-Tolyloxythiocarbonyl chloride Synonym
- 4-Methylphenyl chlorothioformate Synonym
- p-Tolyl chlorothionoformate Synonym
- O-4-Methylphenyl chlorothioformate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.66 g/mol | CAS Common Chemistry |
| 186.663 g/mol | RDKit | |
| 186.653 g/mol | chempirical lib | |
| Canonical SMILES | S=C(Cl)OC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNCAXIZUVRKBMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O-(4-Methylphenyl) carbonochloridothioate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.897520000000001 | RDKit |
| 2.8975 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 50.25800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 185.990613524 g/mol | RDKit |
| Boiling Point | 115-119 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 186.66 g/mol. Edit any field — others recompute live.
