2,6-dichloro-4-phenylquinazoline

• ChemBase ID: 12489
• Molecular Formular: C14H8Cl2N2
• Molecular Mass: 275.13272
• Monoisotopic Mass: 274.00645363
• SMILES: c1c(cc2c(c1)nc(nc2c1ccccc1)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)Cl)c1ccccc1
• InChI: InChI=1S/C14H8Cl2N2/c15-10-6-7-12-11(8-10)13(18-14(16)17-12)9-4-2-1-3-5-9/h1-8H
• InChIKey: CRVSRCOECJCBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-phenylquinazoline
• IUPAC Traditional name: 2,6-dichloro-4-phenylquinazoline
• Synonyms: 2,6-Dichloro-4-phenylquinazoline; 2,6-Dichloro-4-phenyl-quinazoline

Database IDs

• CAS Number: 5185-54-6
• MDL Number: MFCD00563519
• PubChem SID: 160975796
• PubChem CID: 1628221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.970733
• LogD (pH = 7.4): 4.970733
• Log P: 4.970733
• Molar Refractivity: 73.8681 cm^3
• Polarizability: 30.887241 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%