2-(trifluoromethyl)quinoline-6-carboxylic acid

• ChemBase ID: 97664
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1c(ccc2cc(ccc12)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-4-2-6-5-7(10(16)17)1-3-8(6)15-9/h1-5H,(H,16,17)
• InChIKey: PDWMUXHPWPBHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline-6-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline-6-carboxylic acid
• Synonyms: 6-Carboxy-2-(trifluoromethyl)quinoline; 6-Carboxy-2-(trifluoromethyl)-1-azanaphthalene; 2-(Trifluoromethyl)quinoline-6-carboxylic acid

Database IDs

• CAS Number: 952182-51-3
• MDL Number: MFCD09836051
• PubChem SID: 162084249
• PubChem CID: 45073297

CALCULATED PROPERTIES

• Acid pKa: 3.6441514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1992016
• LogD (pH = 7.4): -0.27502432
• Log P: 3.0521822
• Molar Refractivity: 52.8372 cm^3
• Polarizability: 20.404009 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C

Safety Information

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

Product Information

• Purity: 98%