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Molecule
(Chlorocarbonyl)Sulfenyl Chloride
CAS: 2757-23-5 · CCl2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2757-23-5
- Molecular Formula
- CCl2OS
- Molecular Mass
- 130.98 g/mol
Identifiers
CAS Registry Number
2757-23-5
SMILES
O=C(Cl)SCl
InChI Key
MNOALXGAYUJNKX-UHFFFAOYSA-N
InChI
InChI=1S/CCl2OS/c2-1(4)5-3
Names and Synonyms
- (Chlorocarbonyl)Sulfenyl Chloride Common Name
- Carbonochloridothioic acid, anhydrosulfide with thiohypochlorous acid Synonym
- Formyl thiohypochlorite, chloro- Synonym
- Formyl chloride, (chlorothio)- Synonym
- Sulfenyl chloride, (chloroformyl)- Synonym
- (Chlorothio)formyl chloride Synonym
- (Chloroformyl)sulfur chloride Synonym
- Chloroformylsulfenyl chloride Synonym
- (Chlorocarbonyl)sulfenyl chloride Synonym
- 1-(Chlorothio)formyl chloride Synonym
- Chlorosulfenylcarbonyl chloride Synonym
- Carbonochloridic hypochlorous thioanhydride Synonym
- Chlorocarboynylsulfenyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.98 g/mol | CAS Common Chemistry |
| 130.983 g/mol | RDKit | |
| 130.97 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.569 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)SCl | CAS Common Chemistry |
| InChI | InChI=1S/CCl2OS/c2-1(4)5-3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNOALXGAYUJNKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Chlorocarbonyl)sulfenyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2321999999999997 | RDKit |
| 2.2322 | RDKit | |
| Molar Refractivity | 24.692999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.90469098 g/mol | RDKit |
| Boiling Point | 98 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 130.98 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
