4,6,8-trichloroquinazoline

• ChemBase ID: 232956
• Molecular Formular: C8H3Cl3N2
• Molecular Mass: 233.48182
• Monoisotopic Mass: 231.93618115
• SMILES: c12c(c(cc(c2)Cl)Cl)ncnc1Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H3Cl3N2/c9-4-1-5-7(6(10)2-4)12-3-13-8(5)11/h1-3H
• InChIKey: OXWAQRCVLUTMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,8-trichloroquinazoline
• IUPAC Traditional name: 4,6,8-trichloroquinazoline
• Synonyms: 4,6,8-trichloroquinazoline

Database IDs

• CAS Number: 19815-21-5
• MDL Number: MFCD06660687
• PubChem SID: 164288866
• PubChem CID: 248130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4573736
• LogD (pH = 7.4): 3.4573739
• Log P: 3.4573739
• Molar Refractivity: 54.2762 cm^3
• Polarizability: 21.798153 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.263

Product Information

• Purity: 95%; 98%