4,8-dichloro-6-(trifluoromethyl)quinoline

• ChemBase ID: 44019
• Molecular Formular: C10H4Cl2F3N
• Molecular Mass: 266.0466696
• Monoisotopic Mass: 264.96728915
• SMILES: c12c(c(cc(C(F)(F)F)c1)Cl)nccc2Cl
• Canonical SMILES: Clc1ccnc2c1cc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3N/c11-7-1-2-16-9-6(7)3-5(4-8(9)12)10(13,14)15/h1-4H
• InChIKey: KIFUFTJYLJCEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dichloro-6-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4,8-dichloro-6-(trifluoromethyl)quinoline
• Synonyms: 4,8-Dichloro-6-(trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD12827783
• PubChem SID: 162048782
• PubChem CID: 45588314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.216761
• LogD (pH = 7.4): 4.2168374
• Log P: 4.2168384
• Molar Refractivity: 55.5626 cm^3
• Polarizability: 21.882154 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 °C; 124°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%