4-(trifluoromethyl)quinoline-2-carboxylic acid

• ChemBase ID: 68858
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1c(cc(c2ccccc12)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2c(c1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)7-5-9(10(16)17)15-8-4-2-1-3-6(7)8/h1-5H,(H,16,17)
• InChIKey: YGGNZDRZJWUYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588702-67-4
• MDL Number: MFCD06796588
• PubChem SID: 162034588
• PubChem CID: 11085912

CALCULATED PROPERTIES

• Acid pKa: 0.9743502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1735758
• LogD (pH = 7.4): -0.2697853
• Log P: 2.1411874
• Molar Refractivity: 52.8372 cm^3
• Polarizability: 20.41065 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%