Basic information
- CAS
2425-05-0- Standard SMILES
O=c1ssc(Cl)c1-c1ccccc1- InChIKey
BWTGFYQZOUAOQW-UHFFFAOYSA-N- Molecular formula
- C9H5ClOS2
- Average molar mass
- 228.7 g/mol
- Monoisotopic mass
- 227.9470348
Names & identifiers
- Preferred name
- 5-Chloro-4-phenyl-1,2-dithiole-3-one
- IUPAC
- 5-chloro-4-phenyldithiol-3-one
- English name
- HERCULES3944
- Molecular formula
- C9H5ClOS2
- Molecular weight
- 228.72
Names & synonyms
2425-05-0J77BU43MZU3H-1,2-Dithiol-3-one, 5-chloro-4-phenyl-5-CHLORO-4-PHENYL-1,2-DITHIOLE-3-ONENSC-29804RefChem:10727995-Chloro-4-phenyl-3H-1,2-dithiol-3-one5-chloro-4-phenyldithiol-3-oneHercules 3944Hercules 3944XHe 3944NSC29804
Show more names
HERCULES39444-Phenyl-5-chloro-3H-1,2-dithiol-3-one
RWJ-3981UNII-J77BU43MZUNSC 29804RWJ-3981 (compound 2)SCHEMBL60645533H-1, 5-chloro-4-phenyl-DTXSID80415375-chloro-4-phenyl-dithiol-3-one
Database identifiers
- CAS
2425-05-0- PubChem CID
- 17037
- DTXSID
DTXSID8041537- UNII
- J77BU43MZU
- Nikkaji
- J22.064G
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 96 · 96-98 °C
- Boiling point
- 360.2 · 360.2±52.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- FDA UNII
- 77 BU43MZU · J77BU43MZU
- EPA Substance Registry System
- 5 · 5-Chloro-4-phenyl-3H-1,2-dithiol-3-one (2425-05-0)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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