2-chloro-4-(trifluoromethyl)quinoline

• ChemBase ID: 53686
• Molecular Formular: C10H5ClF3N
• Molecular Mass: 231.6016096
• Monoisotopic Mass: 231.00626151
• SMILES: n1c(cc(c2ccccc12)C(F)(F)F)Cl
• Canonical SMILES: Clc1nc2ccccc2c(c1)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3N/c11-9-5-7(10(12,13)14)6-3-1-2-4-8(6)15-9/h1-5H
• InChIKey: FNDXRWXUIYHEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)quinoline
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)quinoline
• Synonyms: 2-Chloro-4-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 2806-29-3
• MDL Number: MFCD03407381
• PubChem SID: 162058449
• PubChem CID: 2782912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8329685
• LogD (pH = 7.4): 3.8329709
• Log P: 3.8329709
• Molar Refractivity: 51.8191 cm^3
• Polarizability: 19.935947 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%