S-(4-chlorophenyl) (E)-3-(4-cyanophenyl)prop-2-enethioate
Basic information
- CAS
331461-60-0- Standard SMILES
N#Cc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1- InChIKey
ZUQBHDVMUNSGQP-BJMVGYQFSA-N- Molecular formula
- C16H10ClNOS
- Average molar mass
- 299.8 g/mol
- Monoisotopic mass
- 299.0171628
Names & identifiers
- Preferred name
- S-(4-chlorophenyl) (E)-3-(4-cyanophenyl)prop-2-enethioate
- IUPAC
- S-(4-chlorophenyl) (E)-3-(4-cyanophenyl)prop-2-enethioate
- English name
- S-(4-Chlorophenyl) 3-(4-cyanophenyl)-2-propenethioate
- Molecular formula
- C16H10ClNOS
- Molecular weight
- 299.77
Names & synonyms
331461-60-04-[(1E)-3-[(4-chlorophenyl)sulfanyl]-3-oxoprop-1-en-1-yl]benzonitrileS-(4-chlorophenyl) (E)-3-(4-cyanophenyl)prop-2-enethioate4-[(1E)-3-(4-chlorophenylthio)-3-oxoprop-1-enyl]benzenecarbonitrileMFCD00169694AKOS005107068JS-0652ST0254303-(4-CYANO-PHENYL)-THIOACRYLIC ACID S-(4-CHLORO-PHENYL) ESTERS-(4-Chlorophenyl) 3-(4-cyanophenyl)-2-propenethioate2-Propenethioic acid, 3-(4-cyanophenyl)-, S-(4-chlorophenyl) ester
Database identifiers
- CAS
331461-60-0- PubChem CID
- 716653
- EC Number
- 151-208-4
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 66.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Boiling point
- 471.3 · 471.3±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, 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 CategoriesAquatic Chronic 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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