3,3,3-Trifluoro-2-phenylpropanoic acid
Basic information
- CAS
56539-85-6- Standard SMILES
O=C(O)C(c1ccccc1)C(F)(F)F- InChIKey
HQRSIMQXCAWAJB-UHFFFAOYSA-N- Molecular formula
- C9H7F3O2
- Average molar mass
- 204.15 g/mol
- Monoisotopic mass
- 204.03981395
Names & identifiers
- Preferred name
- 3,3,3-Trifluoro-2-phenylpropanoic acid
- IUPAC
- 3,3,3-trifluoro-2-phenylpropanoic acid
- English name
- 3,3,3-trifluoro-2-phenyl-propanoic acid
- Molecular formula
- C9H7F3O2
- Molecular weight
- 204.15
Names & synonyms
3,3,3-trifluoro-2-phenylpropanoic acidDTXSID20301869RefChem:485076DTXCID90253003994-062-43,3,3-Trifluoro-2-phenylpropionic Acid56539-85-6MFCD166168393,3,3-trifluoro-2-phenyl-propanoic acidtrifluoromethylphenylacetic acid(2R)-3,3,3-trifluoro-2-phenylpropanoic acidNSC146810
Show more names
SKL483Benzeneacetic acid, α-(trifluoromethyl)-
3,3,3-Trifluoro-2-phenylpropionicAcidSCHEMBL195532SCHEMBL6971672GCA53985AC1708AKOS023562058NSC-146810alpha-(trifluoromethyl)phenylacetic acid
Database identifiers
- CAS
56539-85-6- PubChem CID
- 287249
- DTXSID
DTXSID20301869- EC Number
- 994-062-4
- Nikkaji
- J706.588D
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 73 · 73-75 °C(Solv: hexane (110-54-3))
- Boiling point
- 239.1 · 239.1±40.0 °C(Predicted)
- Density
- 1.356 · 1.356±0.06 g/cm3(Predicted)
- pka
- 2.67 · 2.67±0.10(Predicted)
- form
- powder
- color
- Off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
3 records
Compound notes
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