2-chloro-5-fluoro-3,8-dimethylquinoline

• ChemBase ID: 94479
• Molecular Formular: C11H9ClFN
• Molecular Mass: 209.6472632
• Monoisotopic Mass: 209.04075519
• SMILES: n1c(c(cc2c1c(ccc2F)C)C)Cl
• Canonical SMILES: Clc1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C11H9ClFN/c1-6-3-4-9(13)8-5-7(2)11(12)14-10(6)8/h3-5H,1-2H3
• InChIKey: VHZSLPPYDBJXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-3,8-dimethylquinoline
• IUPAC Traditional name: 2-chloro-5-fluoro-3,8-dimethylquinoline
• Synonyms: 2-Chloro-3,8-dimethyl-5-fluoroquinoline 97%

Database IDs

• CAS Number: 175204-94-1
• MDL Number: MFCD00276571
• PubChem SID: 162081133
• PubChem CID: 2736555

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.124661
• LogD (pH = 7.4): 4.124667
• Log P: 4.124667
• Molar Refractivity: 56.1442 cm^3
• Polarizability: 22.046137 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: Irritant