2-(trifluoromethyl)quinoline-4-carboxylic acid

• ChemBase ID: 100537
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1c(cc(c2ccccc12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-5-7(10(16)17)6-3-1-2-4-8(6)15-9/h1-5H,(H,16,17)
• InChIKey: BHRSRGUVJGTOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-4-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)quinoline-4-carboxylic acid 97%; 2-(trifluoromethyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 18706-39-3
• MDL Number: MFCD00835356
• PubChem SID: 162086480
• PubChem CID: 9547712

CALCULATED PROPERTIES

• Acid pKa: 3.550215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1088202
• LogD (pH = 7.4): -0.3075941
• Log P: 3.0521822
• Molar Refractivity: 52.8372 cm^3
• Polarizability: 20.410164 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%