2,4,6-Trifluoro-3,5-dimethylbenzoic acid
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Basic information
- CAS
886762-23-8- Standard SMILES
Cc1c(F)c(C)c(F)c(C(=O)O)c1F- InChIKey
SXGWHSPUAZKDFB-UHFFFAOYSA-N- Molecular formula
- C9H7F3O2
- Average molar mass
- 204.15 g/mol
- Monoisotopic mass
- 204.03981395
Names & identifiers
- Preferred name
- 2,4,6-Trifluoro-3,5-dimethylbenzoic acid
- IUPAC
- 2,4,6-trifluoro-3,5-dimethylbenzoic acid
- English name
- 2,4,6-TRIFLUORO-3,5-DIMETHYLBENZOIC ACID
- Molecular formula
- C9H7F3O2
- Molecular weight
- 204.15
Names & synonyms
2,4,6-trifluoro-3,5-dimethylbenzoic acid886762-23-83,5-Dimethyl-2,4,6-trifluorobenzoic acidMFCD040391992,4,6-trifluoro-3,5-dimethyl-benzoic AcidSCHEMBL2921028SBB093257AKOS0079305042,4,6-trifluoro-3,5-dimethylbenzoicacidCS-0212145Benzoic acid, 2,4,6-trifluoro-3,5-dimethyl-
Database identifiers
- CAS
886762-23-8- PubChem CID
- 2782631
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Boiling point
- 250.1 · 250.1±35.0 °C(Predicted)
- Density
- 1.387 · 1.387±0.06 g/cm3(Predicted)
- pka
- 2.42 · 2.42±0.10(Predicted)
- form
- Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- HS Code
- 2916310090 · 2916310090
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
- hs_code
- 2916310090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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