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Molecule
Phenyl Chlorothionoformate
CAS: 1005-56-7 · C7H5ClOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1005-56-7
- Molecular Formula
- C7H5ClOS
- Molecular Mass
- 172.64 g/mol
Identifiers
CAS Registry Number
1005-56-7
SMILES
S=C(Cl)Oc1ccccc1
InChI Key
KOSYAAIZOGNATQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Phenyl Chlorothionoformate Common Name
- Carbonochloridothioic acid, O-phenyl ester Synonym
- Formic acid, chlorothio-, O-phenyl ester Synonym
- O-Phenyl chlorothioformate Synonym
- Phenoxythiocarbonyl chloride Synonym
- Phenyl chlorothionocarbonate Synonym
- Phenyl thiochloroformate Synonym
- Phenyl chlorothionoformate Synonym
- O-Phenyl carbonochloridothioate Synonym
- O-Phenyl chlorothionoformate Synonym
- Phenyl chlorothiocarbonate Synonym
- Phenyl thionochloroformate Synonym
- NSC 99103 Synonym
- Phenyl thioxochloroformate Synonym
- O-Phenyl chlorothiocarbonate Synonym
- Phenyl chloromethanethioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.64 g/mol | CAS Common Chemistry |
| 172.63600000000002 g/mol | RDKit | |
| 172.636 g/mol | RDKit | |
| 172.626 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.283 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C(Cl)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=KOSYAAIZOGNATQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | Phenyl chlorothionoformate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.5891 | RDKit |
| Molar Refractivity | 45.521000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.97496346 g/mol | RDKit |
| Boiling Point | 100 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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 = 172.64 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
