4-chloro-8-(trifluoromethoxy)quinoline

• ChemBase ID: 265907
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: c12c(c(ccn2)Cl)cccc1OC(F)(F)F
• Canonical SMILES: Clc1ccnc2c1cccc2OC(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-7-4-5-15-9-6(7)2-1-3-8(9)16-10(12,13)14/h1-5H
• InChIKey: OEFHGIFQRVQFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(trifluoromethoxy)quinoline
• IUPAC Traditional name: 4-chloro-8-(trifluoromethoxy)quinoline
• Synonyms: 4-chloro-8-(trifluoromethoxy)quinoline

Database IDs

• MDL Number: MFCD01861865
• PubChem SID: 164321817
• PubChem CID: 40418739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.166013
• LogD (pH = 7.4): 4.166056
• Log P: 4.1660566
• Molar Refractivity: 47.8544 cm^3
• Polarizability: 20.661112 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 4.183

Product Information

• Purity: 95%