2-(trifluoromethyl)quinoline-8-carboxylic acid

• ChemBase ID: 100587
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1c(ccc2cccc(c12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc2c1nc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)8-5-4-6-2-1-3-7(10(16)17)9(6)15-8/h1-5H,(H,16,17)
• InChIKey: BOMGNNBFJRPTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-8-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-8-carboxylic acid
• Synonyms: 8-Carboxy-2-(trifluoromethyl)quinoline; 2-(Trifluoromethyl)quinoline-8-carboxylic acid

Database IDs

• CAS Number: 588702-63-0
• MDL Number: MFCD08741360
• PubChem SID: 162087837
• PubChem CID: 11806774

CALCULATED PROPERTIES

• Acid pKa: 3.688226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.241984
• LogD (pH = 7.4): -0.2580033
• Log P: 3.0521822
• Molar Refractivity: 52.8372 cm^3
• Polarizability: 20.408602 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%