4-chloro-6-fluoro-2-phenylquinazoline

• ChemBase ID: 812071
• Molecular Formular: C14H8ClFN2
• Molecular Mass: 258.6781232
• Monoisotopic Mass: 258.03600417
• SMILES: c1(ccc2nc(nc(c2c1)Cl)c1ccccc1)F
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)nc(n2)c1ccccc1
• InChI: InChI=1S/C14H8ClFN2/c15-13-11-8-10(16)6-7-12(11)17-14(18-13)9-4-2-1-3-5-9/h1-8H
• InChIKey: JBWUZXWPJLYAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2-phenylquinazoline
• IUPAC Traditional name: 4-chloro-6-fluoro-2-phenylquinazoline
• Synonyms: 4-CHLORO-6-FLUORO-2-PHENYL-QUINAZOLINE

Database IDs

• CAS Number: 885277-09-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7906017
• LogD (pH = 7.4): 4.790604
• Log P: 4.790604
• Molar Refractivity: 80.2941 cm^3
• Polarizability: 27.913567 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%