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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
Names and Synonyms:
O-(4-Methylphenyl) Carbonochloridothioate
Carbonochloridothioic acid, O-(4-methylphenyl) ester
Formic acid, chlorothio-, O-p-tolyl ester
O-(4-Methylphenyl) carbonochloridothioate
p-Tolyloxythiocarbonyl chloride
4-Methylphenyl chlorothioformate
p-Tolyl chlorothionoformate
O-4-Methylphenyl chlorothioformate
Identifiers:
SMILES:
Cc1ccc(OC(=S)Cl)cc1
InChI:
InChI=1S/C8H7ClOS/c1-6-2-4-7(5-3-6)10-8(9)11/h2-5H,1H3
Key Properties
Boiling Point
115-119 °C @ Press: 13 Torr
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 | 186.66 g/mol | CAS Common Chemistry |
| 186.663 g/mol | RDKit | |
| 185.990613524 g/mol | RDKit | |
| Boiling Point | 115-119 °C @ Press: 13 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 50.25800000000002 | RDKit |
