1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
Basic information
- CAS
321-07-3- Standard SMILES
O=C1CC(C(F)(F)F)=NN1c1ccccc1- InChIKey
GLGRRRKQSFURGD-UHFFFAOYSA-N- Molecular formula
- C10H7F3N2O
- Average molar mass
- 228.17 g/mol
- Monoisotopic mass
- 228.05104734
Names & identifiers
- Preferred name
- 1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
- IUPAC
- 2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
- English name
- 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one
- Molecular formula
- C10H7F3N2O
- Molecular weight
- 228.17
Names & synonyms
1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-oneRefChem:435625681-809-1321-07-31-phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5(4H)-one2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-oneMFCD000516552-phenyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-oneF1443-7490Maybridge4_000200
Show more names
BUTTPARK 12\05-691-phenyl-3-(trifluoromethyl)-43-trifluoromethyl-1-phenyl-1H-5-Pyrazolone1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one97%1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one 97%
SCHEMBL178857CHEMBL223006DTXSID30349914HMS1521J02SMSSF-0041179EBC-04113STK042259AKOS000489510
Database identifiers
- CAS
321-07-3- PubChem CID
- 668302
- DTXSID
DTXSID30349914- ChEMBL
CHEMBL223006- EC Number
- 681-809-1
- Nikkaji
- J1.025.832D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 195 · 195-196°C
- Boiling point
- 278.7 · 278.7±40.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- crystalline powder
- pka
- -0.22 · -0.22±0.50(Predicted)
- color
- Faint beige
- BRN
- 655085 · 655085
- InChI
- InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-5H,6H2
- InChIKey
- GLGRRRKQSFURGD-UHFFFAOYSA-N
- SMILES
- N1=C(C(F)(F)F)CC(=O)N1C1=CC=CC=C1
- CAS DataBase Reference
- 321 · 321-07-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933119000
- risk_code
- 36/37/38-36-25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- hazard_note
- Irritant
- safety_code
- 26-36-45
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
1 records
Compound notes
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