Basic information
- CAS
1622-55-5- Standard SMILES
O=C1c2ccccc2CCc2sccc21- InChIKey
JAGBUENUSNSSFW-UHFFFAOYSA-N- Molecular formula
- C13H10OS
- Average molar mass
- 214.28 g/mol
- Monoisotopic mass
- 214.04523594
Names & identifiers
- Preferred name
- 9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one
- IUPAC
- 6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-one
- English name
- 4-Oxo-9,10-dihydro-4H-benzo(4,5)-cyclohepta-(1,2b)thiophene
- Molecular formula
- C13H10OS
- Molecular weight
- 214.28
Names & synonyms
9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one9,10-Dihydro-4H-benzo(4,5)cyclohepta(1,2-b)thiophen-4-oneRefChem:5487621622-55-5Pizotifen Impurity 1MFCD008080486-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-one4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one, 9,10-dihydro-4-Oxo-9,10-dihydro-4H-benzo-(4,5)-cyclohepta-(1,2b)thiophene4,5-dihydrobenzo[1,2]cyclohepta[3,4-b]thiophen-10-one9,10-Dihydro-4H-benzo[4,5]cyclohepta[b]-thiophen-4-one9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one (90%)
Show more names
9,10-Dihydro-4H-Benzo[4,5]Cyclohepta[1,2-B]Thiphen-4-On9,10-DIHYDRO-4-H-BENZO{4,5}CYCLOHEPTA-{1,2-B}-4-THIOPHENE9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]-4-thiophenone9,10-Dihydro-4H-benzo-[4,5]-cycloepta-[1,2B]-thiophen-4-one9, 1-Dihydro-4H-benzo[4, 5]cyclohepta[1, 2-b]thiophen-4-one
9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one (90per cent)9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one;JAGBUENUSNSSFW-UHFFFAOYSA-NSCHEMBL3036634DTXSID80354311HMS1608A084-Oxo-9,10-dihydro-4H-benzo(4,5)-cyclohepta-(1,2b)thiopheneAKOS001484793
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 125 · 125-140 °C(Press: 0.05 Torr)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Brown Semi-Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesIntermediate in the preparation of Ketotifen.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
6 records
Compound notes
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