3-[2-Fluoro-3-(trifluoromethyl)phenyl]propionic acid
Basic information
- CAS
916420-37-6- Standard SMILES
O=C(O)CCc1cccc(C(F)(F)F)c1F- InChIKey
BECBKFBRQWIGIE-UHFFFAOYSA-N- Molecular formula
- C10H8F4O2
- Average molar mass
- 236.16 g/mol
- Monoisotopic mass
- 236.04604214
Names & identifiers
- Preferred name
- 3-[2-Fluoro-3-(trifluoromethyl)phenyl]propionic acid
- IUPAC
- 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
- English name
- 3-[2-Fluoro-3-(trifluoromethyl)phenyl]propionic acid
- Molecular formula
- C10H8F4O2
- Molecular weight
- 236.16
Names & synonyms
916420-37-63-[2-FLUORO-3-(TRIFLUOROMETHYL)PHENYL]PROPIONIC ACID3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid3-(2-Fluoro-3-(trifluoromethyl)phenyl)propanoic acidMFCD09025354SCHEMBL30151178SBB098552AKOS015956486JS-4534EN300-1457293F3426673-(2-Fluoro-3-(trifluoromethyl)phenyl)propanoicacid
Show more names
Benzenepropanoic acid, 2-fluoro-3-(trifluoromethyl)-
Database identifiers
- CAS
916420-37-6- PubChem CID
- 46737484
- EC Number
- 684-273-7
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
- 274.8 · 274.8±35.0 °C(Predicted)
- Density
- 1.38 · 1.380±0.06 g/cm3(Predicted)
- pka
- 4.55 · 4.55±0.10(Predicted)
- form
- crystalline solid
- color
- White
- 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.
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- hs_code
- 2916399090
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Related reactions
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Compound notes
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