4,8-dichloro-2-(trifluoromethyl)quinoline

• ChemBase ID: 8948
• Molecular Formular: C10H4Cl2F3N
• Molecular Mass: 266.0466696
• Monoisotopic Mass: 264.96728915
• SMILES: c1cc(c2c(c1)c(cc(n2)C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1cccc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3N/c11-6-3-1-2-5-7(12)4-8(10(13,14)15)16-9(5)6/h1-4H
• InChIKey: ILLBOMMZLXFMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dichloro-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4,8-dichloro-2-(trifluoromethyl)quinoline
• Synonyms: 4,8-Dichloro-2-(trifluoromethyl)quinoline; 4,8-Dichloro-2-(trifluoromethyl)quinoline; 4,8-Dichloro-2-(trifluoromethyl)quinoline 97%; 4,8-二氯-2-(三氟甲基)喹啉

Database IDs

• CAS Number: 18706-35-9
• MDL Number: MFCD00276590
• PubChem SID: 160972255
• PubChem CID: 2736876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.602689
• LogD (pH = 7.4): 4.602689
• Log P: 4.602689
• Molar Refractivity: 55.1906 cm^3
• Polarizability: 21.88657 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 60-63°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%