Basic information
- CAS
1299607-69-4- Standard SMILES
O=C(O)c1cccc(-c2cc(C(F)(F)F)ccn2)c1- InChIKey
PUSAGVRXITXVNT-UHFFFAOYSA-N- Molecular formula
- C13H8F3NO2
- Average molar mass
- 267.2 g/mol
- Monoisotopic mass
- 267.05071298
Names & identifiers
- Preferred name
- 3-(4-Trifluoromethyl-pyridin-2-yl)-benzoic acid
- IUPAC
- 3-[4-(trifluoromethyl)-2-pyridinyl]benzoic acid
Names & synonyms
1299607-69-43-(4-Trifluoromethyl-pyridin-2-yl)-benzoic acidRefChem:493428870-630-63-[4-(trifluoromethyl)pyridin-2-yl]benzoic acid3-(4-(Trifluoromethyl)pyridin-2-yl)benzoic acidMFCD18384862SCHEMBL7140833AKOS015852715AS-52853-[4-(trifluoromethyl)-2-pyridyl]benzoic acid3-(4-(Trifluoromethyl)pyridin-2-yl)benzoicacid
Show more names
F317436
Database identifiers
- CAS
1299607-69-4- PubChem CID
- 56832340
- EC Number
- 870-630-6
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 332
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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