1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone
Basic information
- CAS
1125828-30-9- Standard SMILES
Cc1ccn(-c2cc(Cl)ccc2C(=O)C(F)(F)F)n1- InChIKey
YNKKCYYJEALSKL-UHFFFAOYSA-N- Molecular formula
- C12H8ClF3N2O
- Average molar mass
- 288.65 g/mol
- Monoisotopic mass
- 288.0277251
Names & identifiers
- Preferred name
- 1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone
- IUPAC
- 1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanone
- English name
- 1-(4-Chloro-2-(3-Methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone
- Molecular formula
- C12H8ClF3N2O
- Molecular weight
- 288.65
Names & synonyms
1-(4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone1-[4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethanoneRefChem:425116812-986-71125828-30-91-[4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethan-1-oneMFCD147060091-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanone1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethan-1-oneSCHEMBL2059391DTXSID60649116YNKKCYYJEALSKL-UHFFFAOYSA-N
Show more names
EOS-61312Ethanone, 1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoro-231-[4-Chloro-2-(3-Methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethane-1-one
CS-B1508AKOS022173200DS-7270SB18026AC-31309SY105497DB-092936I10380
Database identifiers
- CAS
1125828-30-9- PubChem CID
- 25212416
- DTXSID
DTXSID60649116- EC Number
- 812-986-7
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Boiling point
- 365.4 · 365.4±42.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -0.26 · -0.26±0.12(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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