Basic information
- CAS
65039-90-9- Standard SMILES
O=C1CCSc2ccccc2C1- InChIKey
RMKIJTZGUNUYHT-UHFFFAOYSA-N- Molecular formula
- C10H10OS
- Average molar mass
- 178.25 g/mol
- Monoisotopic mass
- 178.04523611
Names & identifiers
- Preferred name
- 2,3-Dihydro-1-benzothiepin-4(5H)-one
- IUPAC
- 3,5-dihydro-2H-1-benzothiepin-4-one
Names & synonyms
65039-90-92,3-Dihydro-1-benzothiepin-4(5H)-oneDTXSID80494862RefChem:244716DTXCID804456723,5-DIHYDRO-2H-1-BENZOTHIEPIN-4-ONE2,3,4,5-tetrahydro-1-benzothiepin-4-one1-Benzothiepin-4(5H)-one, 2,3-dihydro-2,3-dihydrobenzo[b]thiepin-4(5H)-oneSCHEMBL7553155EN300-7354527
Database identifiers
- CAS
65039-90-9- PubChem CID
- 12371621
- DTXSID
DTXSID80494862- EC Number
- 184-134-6
- Nikkaji
- J2.456.244A
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
- 12
- Formal charge
- 0
- Complexity
- 179
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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