3-(trifluoromethyl)quinoline-8-carboxylic acid

• ChemBase ID: 100589
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1cc(cc2cccc(c12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc2c1ncc(c2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-4-6-2-1-3-8(10(16)17)9(6)15-5-7/h1-5H,(H,16,17)
• InChIKey: ZBVKRLUVHQGYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)quinoline-8-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)quinoline-8-carboxylic acid
• Synonyms: 8-Carboxy-3-(trifluoromethyl)quinoline; 3-(Trifluoromethyl)quinoline-8-carboxylic acid

Database IDs

• CAS Number: 588702-66-3
• MDL Number: MFCD08741361
• PubChem SID: 162087340
• PubChem CID: 10955709

CALCULATED PROPERTIES

• Acid pKa: 3.6989877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8602943
• LogD (pH = 7.4): -0.6421028
• Log P: 2.6663318
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 20.405464 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 98%