2-chloro-3-[3-(trifluoromethyl)phenyl]quinoline

• ChemBase ID: 42084
• Molecular Formular: C16H9ClF3N
• Molecular Mass: 307.6975696
• Monoisotopic Mass: 307.03756163
• SMILES: c1(nc2c(cc1c1cc(ccc1)C(F)(F)F)cccc2)Cl
• Canonical SMILES: Clc1nc2ccccc2cc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H9ClF3N/c17-15-13(9-11-4-1-2-7-14(11)21-15)10-5-3-6-12(8-10)16(18,19)20/h1-9H
• InChIKey: NYGMZCBGNYVRRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[3-(trifluoromethyl)phenyl]quinoline
• IUPAC Traditional name: 2-chloro-3-[3-(trifluoromethyl)phenyl]quinoline
• Synonyms: 2-Chloro-3-[3-(trifluoromethyl)phenyl]quinoline; 2-Chloro-3-[3-(trifluoromethyl)phenyl]quinoline 97%

Database IDs

• MDL Number: MFCD00793215
• PubChem SID: 162046847
• PubChem CID: 2778372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4801936
• LogD (pH = 7.4): 5.480196
• Log P: 5.480196
• Molar Refractivity: 76.9553 cm^3
• Polarizability: 30.717733 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C; 102-105°C

Safety Information

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

Product Information

• Purity: >95%