4-chloro-7-(trifluoromethoxy)quinoline

• ChemBase ID: 257160
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: C(Oc1cc2c(cc1)c(ccn2)Cl)(F)(F)F
• Canonical SMILES: Clc1ccnc2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-8-3-4-15-9-5-6(1-2-7(8)9)16-10(12,13)14/h1-5H
• InChIKey: IMYQYVHUVHLCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-(trifluoromethoxy)quinoline
• IUPAC Traditional name: 4-chloro-7-(trifluoromethoxy)quinoline
• Synonyms: 4-chloro-7-(trifluoromethoxy)quinoline

Database IDs

• CAS Number: 40516-31-2
• MDL Number: MFCD08063185
• PubChem SID: 164313070
• PubChem CID: 28242268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.163653
• LogD (pH = 7.4): 4.1660266
• Log P: 4.1660566
• Molar Refractivity: 47.8544 cm^3
• Polarizability: 20.6566 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.183

Product Information

• Purity: 95%