3-(4-Fluoro-3-(trifluoromethyl)phenyl)propanoic acid
Basic information
- CAS
916420-42-3- Standard SMILES
O=C(O)CCc1ccc(F)c(C(F)(F)F)c1- InChIKey
ITZBWMABBUYCQB-UHFFFAOYSA-N- Molecular formula
- C10H8F4O2
- Average molar mass
- 236.16 g/mol
- Monoisotopic mass
- 236.04604214
Names & identifiers
- Preferred name
- 3-(4-Fluoro-3-(trifluoromethyl)phenyl)propanoic acid
- IUPAC
- 3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
- English name
- 3-[4-Fluoro-3-(trifluoromethyl)phenyl]propionic acid
- Molecular formula
- C10H8F4O2
- Molecular weight
- 236.16
Names & synonyms
916420-42-33-(4-Fluoro-3-(trifluoromethyl)phenyl)propanoic acid3-[4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]PROPIONIC ACID3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acidMFCD09025359SCHEMBL1567847SCHEMBL30151151DTXSID701230897SBB098554AKOS015956589JS-4545CS-0111682
Show more names
Benzenepropanoic acid, 4-fluoro-3-(trifluoromethyl)-
D77015EN300-14572954-Fluoro-3-(trifluoromethyl)benzenepropanoic acid3-(4-Fluoro-3-(trifluoromethyl)phenyl)propanoicacid3-(4-Fluoro-3-trifluoromethylphenyl)propanoic Acid3-(4-fluoro-3-trifluoromethyl-phenyl)-propionic acid
Database identifiers
- CAS
916420-42-3- PubChem CID
- 46737490
- DTXSID
DTXSID701230897
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 279.2 · 279.2±35.0 °C(Predicted)
- Density
- 1.38 · 1.380±0.06 g/cm3(Predicted)
- pka
- 4.54 · 4.54±0.10(Predicted)
- HS Code
- 2916399090 · 2916399090
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
- 2916399090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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