2,4,7-trichloroquinazoline

• ChemBase ID: 294128
• Molecular Formular: C8H3Cl3N2
• Molecular Mass: 233.48182
• Monoisotopic Mass: 231.93618115
• SMILES: Clc1cc2nc(Cl)nc(Cl)c2cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2Cl)Cl
• InChI: InChI=1S/C8H3Cl3N2/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H
• InChIKey: MFVNIGBXSLGABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trichloroquinazoline
• IUPAC Traditional name: 2,4,7-trichloroquinazoline
• Synonyms: 2,4,7-Trichloroquinazoline

Database IDs

• CAS Number: 6625-94-1
• PubChem SID: 180679659
• PubChem CID: 246037

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: 21.900997 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%