2-(Benzylthio)-3-(4-chlorophenyl)-4(3H)-quinazolinone
Basic information
- CAS
1688-89-7- Standard SMILES
O=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccc(Cl)cc1- InChIKey
WYECVCVLZHIBLF-UHFFFAOYSA-N- Molecular formula
- C21H15ClN2OS
- Average molar mass
- 378.9 g/mol
- Monoisotopic mass
- 378.059362
Names & identifiers
- Preferred name
- 2-(Benzylthio)-3-(4-chlorophenyl)-4(3H)-quinazolinone
- IUPAC
- 2-benzylsulfanyl-3-(4-chlorophenyl)quinazolin-4-one
- English name
- SALOR-INT L243590-1EA
- Molecular formula
- C21H15ClN2OS
- Molecular weight
- 378.87
Names & synonyms
1688-89-72-(benzylthio)-3-(4-chlorophenyl)-4(3h)-quinazolinoneRefChem:459811650-735-12-(benzylsulfanyl)-3-(4-chlorophenyl)quinazolin-4(3H)-one2-benzylsulfanyl-3-(4-chlorophenyl)quinazolin-4-one2-(Benzylthio)-3-(4-chlorophenyl)quinazolin-4(3H)-one2-(benzylsulfanyl)-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-oneOprea1_437538Oprea1_629799STK042205AKOS001639391
Show more names
SALOR-INT L243590-1EA4(3H)-Quinazolinone, 3-(4-chlorophenyl)-2-[(phenylmethyl)thio]-
ST50425230SR-01000490606SR-01000490606-12-(benzylsulfanyl)-3-(4-chlorophenyl)-4(3H)-quinazolinone3-(4-chlorophenyl)-2-(phenylmethylthio)-3-hydroquinazolin-4-one
Database identifiers
- CAS
1688-89-7- PubChem CID
- 2907792
- EC Number
- 650-735-1
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Boiling point
- 561.8 · 561.8±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- -1.39 · -1.39±0.70(Predicted)
- Hazard statements
- 413 · H413
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
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Related reactions
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Compound notes
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