1-(3,5-Dimethoxybenzoyl)-3,3,3-trifluoroacetone
Basic information
- CAS
71712-91-9- Standard SMILES
COc1cc(OC)cc(C(=O)CC(=O)C(F)(F)F)c1- InChIKey
YXZAPIKIWLGQRS-UHFFFAOYSA-N- Molecular formula
- C12H11F3O4
- Average molar mass
- 276.21 g/mol
Names & identifiers
- Preferred name
- 1-(3,5-Dimethoxybenzoyl)-3,3,3-trifluoroacetone
- IUPAC
- 1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
- English name
- 1-(3,5-Dimethoxyphenyl)-4,4,4-trifluoro-1,3-butanedione
- Molecular formula
- C12H11F3O4
- Molecular weight
- 276.209
Names & synonyms
1-(3,5-Dimethoxybenzoyl)-3,3,3-trifluoroacetone71712-91-9MFCD118494961-(3,5-Dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dioneAB90517CS-0434236F789461-(3,5-dimethoxyphenyl)-4,4,4-trifluoro-butane-1,3-dione1-(3,5-Dimethoxyphenyl)-4,4,4-trifluoro-1,3-butanedione1,3-Butanedione, 1-(3,5-dimethoxyphenyl)-4,4,4-trifluoro-
Database identifiers
- CAS
71712-91-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Boiling point
- 324.2 · 324.2±37.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 5.35 · 5.35±0.23(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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