7-(Trifluoromethyl)isoquinoline-4-carboxylic acid
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Basic information
- CAS
2566174-18-1- Standard SMILES
O=C(O)c1cncc2cc(C(F)(F)F)ccc12- InChIKey
ROWFIRGLXHXWLH-UHFFFAOYSA-N- Molecular formula
- C11H6F3NO2
- Average molar mass
- 241.17 g/mol
Names & identifiers
- Preferred name
- 7-(Trifluoromethyl)isoquinoline-4-carboxylic acid
- IUPAC
- 7-(trifluoromethyl)isoquinoline-4-carboxylic acid
- English name
- 4-Isoquinolinecarboxylic acid, 7-(trifluoromethyl)-
- Molecular formula
- C11H6F3NO2
- Molecular weight
- 241.17
Names & synonyms
7-(trifluoromethyl)isoquinoline-4-carboxylic acid2566174-18-1MFCD31729498WS-01401K10273K10300EN300-22939153F8296967-(TRIFLUOROMETHYL)ISOQUINOLINE-4-CARBOXYLICACIDZ37273840374-Isoquinolinecarboxylic acid, 7-(trifluoromethyl)-
Database identifiers
- CAS
2566174-18-1
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Boiling point
- 395.6 · 395.6±37.0 °C(Predicted)
- Density
- 1.481 · 1.481±0.06 g/cm3(Predicted)
- pka
- 0.48 · 0.48±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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