1-Chloro-4-methyldibenzo(b,e)thiin-10-one
Basic information
- CAS
57450-55-2- Standard SMILES
Cc1ccc(Cl)c2c(=O)c3ccccc3sc12- InChIKey
CEZJUBYDGRMXGE-UHFFFAOYSA-N- Molecular formula
- C14H9ClOS
- Average molar mass
- 260.7 g/mol
- Monoisotopic mass
- 260.0062638
Names & identifiers
- Preferred name
- 1-Chloro-4-methyldibenzo(b,e)thiin-10-one
- IUPAC
- 1-chloro-4-methylthioxanthen-9-one
- English name
- 1-chloro-4-methyldibenzo[b,e]thiin-10-one
- Molecular formula
- C14H9ClOS
- Molecular weight
- 260.74
Names & synonyms
57450-55-21-chloro-4-methyl-9h-thioxanthen-9-one1-Chloro-4-methyldibenzo(b,e)thiin-10-one1-chloro-4-methyldibenzo[b,e]thiin-10-oneEINECS 260-740-7CHEMBL67108SCHEMBL16383368DTXSID30972928CEZJUBYDGRMXGE-UHFFFAOYSA-NDB-238242NS000531931-chloro-4-methyl-10H-dibenzo[b,e]thiopyran-10-one
Show more names
9H-Thioxanthen-9-one, 1-chloro-4-methyl-
Database identifiers
- CAS
57450-55-2- PubChem CID
- 93672
- DTXSID
DTXSID30972928- ChEMBL
CHEMBL67108- EC Number
- 260-740-7
- Nikkaji
- J349.158G
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 150 · 150-150.5 °C
- Boiling point
- 422.5 · 422.5±45.0 °C(Predicted)
- Density
- 1.37 · 1.370±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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