4-chloro-8-methoxy-2-(trifluoromethyl)quinoline

• ChemBase ID: 43005
• Molecular Formular: C11H7ClF3NO
• Molecular Mass: 261.6275896
• Monoisotopic Mass: 261.01682619
• SMILES: c12c(nc(cc1Cl)C(F)(F)F)c(ccc2)OC
• Canonical SMILES: COc1cccc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO/c1-17-8-4-2-3-6-7(12)5-9(11(13,14)15)16-10(6)8/h2-5H,1H3
• InChIKey: CIUAHBMLDPHHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxy-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-chloro-8-methoxy-2-(trifluoromethyl)quinoline
• Synonyms: 4-Chloro-2-(trifluoromethyl)quinolin-8-yl methyl ether; 4-Chloro-8-methoxy-2-(trifluoromethyl)-1-azanaphthalene; 4-Chloro-8-methoxy-2-(trifluoromethyl)quinoline 97%; 4-Chloro-8-methoxy-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 41192-89-6
• MDL Number: MFCD00160552
• PubChem SID: 162047768
• PubChem CID: 621524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8409727
• LogD (pH = 7.4): 3.8409727
• Log P: 3.8409727
• Molar Refractivity: 56.849 cm^3
• Polarizability: 22.455729 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%