3'-(Trifluoromethyl)chalcone
Basic information
- CAS
85197-94-0- Standard SMILES
O=C(/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1- InChIKey
PBGSCTPDAVCTBJ-MDZDMXLPSA-N- Molecular formula
- C16H11F3O
- Average molar mass
- 276.25 g/mol
- Monoisotopic mass
- 276.07619946
Names & identifiers
- Preferred name
- 3'-(Trifluoromethyl)chalcone
- IUPAC
- (E)-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
- English name
- (2E)-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
- Molecular formula
- C16H11F3O
- Molecular weight
- 276.25
Names & synonyms
3'-(trifluoromethyl)chalcone85197-94-0RefChem:484596665-012-6CHEMBL4865301(2E)-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one(E)-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one(E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-oneSCHEMBL977523PBGSCTPDAVCTBJ-MDZDMXLPSA-NBDBM50572883MFCD00028163
Show more names
(2E)-3-Phenyl-1-[3-(trifluoromethyl)phenyl]-2-propen-1-one(E)-3-phenyl-1-(3-(trifluoromethyl)phe‐ nyl)prop-2-en-1-one
AKOS008687640(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
Database identifiers
- CAS
85197-94-0- PubChem CID
- 6115271
- ChEMBL
CHEMBL4865301- EC Number
- 665-012-6
- Nikkaji
- J1.915.544G
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Boiling point
- 361.585 · 361.585±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.237 · 1.237±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Symbol(GHS)
- 9 · GHS09
- Hazard statements
- 411 · H411
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)
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 2 (100%)
Safety data
- Symbol(GHS)
- GHS09
- Hazard statements
- H411
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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