4-chloro-2-(4-fluorophenyl)quinazoline

• ChemBase ID: 118857
• Molecular Formular: C14H8ClFN2
• Molecular Mass: 258.6781232
• Monoisotopic Mass: 258.03600417
• SMILES: n1c(nc2c(c1Cl)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(Cl)c2c(n1)cccc2
• InChI: InChI=1S/C14H8ClFN2/c15-13-11-3-1-2-4-12(11)17-14(18-13)9-5-7-10(16)8-6-9/h1-8H
• InChIKey: CKOPPMRJZDRZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-fluorophenyl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(4-fluorophenyl)quinazoline
• Synonyms: 4-chloro-2-(4-fluorophenyl)quinazoline; 4-CHLORO-2-(4-FLUORO-PHENYL)-QUINAZOLINE

Database IDs

• CAS Number: 113242-33-4
• MDL Number: MFCD04115224
• PubChem SID: 162098700
• PubChem CID: 4736855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7905827
• LogD (pH = 7.4): 4.7906036
• Log P: 4.790604
• Molar Refractivity: 80.2941 cm^3
• Polarizability: 27.9127 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.106

Product Information

• Purity: 95+%; 98%