Isothiochromanone
Basic information
- CAS
4426-76-0- Standard SMILES
O=C1CSCc2ccccc21- InChIKey
WXGFRIMZEZRKFH-UHFFFAOYSA-N- Molecular formula
- C9H8OS
- Average molar mass
- 164.23 g/mol
- Monoisotopic mass
- 164.02958588
Overview
structure
Names & identifiers
- Preferred name
- Isothiochromanone
- IUPAC
- 1H-isothiochromen-4-one
- English name
- 2-ISOTHIOCHROMAN-4-ONE
- Molecular formula
- C9H8OS
- Molecular weight
- 164.23
Names & synonyms
Isothiochroman-4-one4426-76-01H-2-Benzothiopyran-4(3H)-oneIsothiochromanoneNSC-208878C8KE255SYKDTXSID20196090RefChem:150040DTXCID301185812-Thioisochroman-4-One1H-isothiochromen-4-one2-Isothiochroman-4-one
Show more names
2-Isothiochroman-4-one-98%2-Thioisochroman-4-one, 98%
3,4-dihydro-1H-2-benzothiopyran-4-oneMFCD000516724-Isothiachromanone4-Oxoisothiochromanisothiochromen-4-oneNSC208878NSC 2088781H,3H-benzo[d]thiin-4-one
Database identifiers
- CAS
4426-76-0- PubChem CID
- 78150
- DTXSID
DTXSID20196090- UNII
- C8KE255SYK
- EC Number
- 995-431-2
- Nikkaji
- J38.226D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 56 · 56-57°C
- Boiling point
- 160 · 160-170 °C(Press: 12 Torr)
- Density
- 1.228 g/cm3 · 1.228 g/cm3(Temp: 21 °C)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Appearance
- Light brown to brown Solid
- BRN
- 125059 · 125059
- FDA UNII
- 8 KE255SYK · C8KE255SYK
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Risk Statements
- 52 · 52
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 52
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesIsothiochromanone is a cyclic sulfide that is used as a reagent to synthesize a number of heterocyclic ring-constrainednorepinephrine reuptake inhibitors.
Suppliers
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Related reactions
4 records
Compound notes
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