2,4,8-trichloroquinazoline

• ChemBase ID: 288077
• Molecular Formular: C8H3Cl3N2
• Molecular Mass: 233.48182
• Monoisotopic Mass: 231.93618115
• SMILES: Clc1cccc2c1nc(Cl)nc2Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C8H3Cl3N2/c9-5-3-1-2-4-6(5)12-8(11)13-7(4)10/h1-3H
• InChIKey: XSZZHOALJUVOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,8-trichloroquinazoline
• IUPAC Traditional name: 2,4,8-trichloroquinazoline
• Synonyms: 2,4,8-Trichloroquinazoline

Database IDs

• CAS Number: 92-14-8; 62484-29-1
• MDL Number: MFCD09954870
• PubChem SID: 180673608
• PubChem CID: 21473996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7618794
• LogD (pH = 7.4): 3.7618794
• Log P: 3.7618794
• Molar Refractivity: 54.97 cm^3
• Polarizability: 21.92042 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%