2,4,6-trichloroquinazoline

• ChemBase ID: 68485
• Molecular Formular: C8H3Cl3N2
• Molecular Mass: 233.48182
• Monoisotopic Mass: 231.93618115
• SMILES: n1c(nc(c2cc(ccc12)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)nc(n2)Cl
• InChI: InChI=1S/C8H3Cl3N2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H
• InChIKey: VUPOGEZMJNDSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloroquinazoline
• IUPAC Traditional name: 2,4,6-trichloroquinazoline
• Synonyms: 2,4,6-Trichloroquinazoline; 2,4,6-Trichloroquinazoline 98%

Database IDs

• CAS Number: 20028-68-6
• MDL Number: MFCD08445622
• PubChem SID: 162034216
• PubChem CID: 10421510

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: 21.895855 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%