2-chloro-4-phenylquinazoline

• ChemBase ID: 113159
• Molecular Formular: C14H9ClN2
• Molecular Mass: 240.68766
• Monoisotopic Mass: 240.04542598
• SMILES: c1(nc(nc2c1cccc2)Cl)c1ccccc1
• Canonical SMILES: Clc1nc2ccccc2c(n1)c1ccccc1
• InChI: InChI=1S/C14H9ClN2/c15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10/h1-9H
• InChIKey: SFKMVPQJJGJCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-phenylquinazoline
• IUPAC Traditional name: 2-chloro-4-phenylquinazoline
• Synonyms: 2-Chloro-4-phenyl-quinazoline; 2-chloro-4-phenylquinazoline

Database IDs

• CAS Number: 29874-83-7
• MDL Number: MFCD01152724
• PubChem SID: 162097710
• PubChem CID: 3123582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3666883
• LogD (pH = 7.4): 4.3666887
• Log P: 4.3666887
• Molar Refractivity: 69.0633 cm^3
• Polarizability: 29.101486 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Partition Coefficient: 3.907
• Hydrophobicity(logP): 3.921

Product Information

• Purity: 95%; 95+%