4-chloro-2-(chloromethyl)quinazoline

• ChemBase ID: 807614
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: c1ccc2nc(nc(c2c1)Cl)CCl
• Canonical SMILES: ClCc1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C9H6Cl2N2/c10-5-8-12-7-4-2-1-3-6(7)9(11)13-8/h1-4H,5H2
• InChIKey: PMBABTLGYWFWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)quinazoline
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)quinazoline
• Synonyms: 4-CHLORO-2-CHLOROMETHYLQUINAZOLINE

Database IDs

• CAS Number: 34637-41-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3774729
• LogD (pH = 7.4): 3.3774743
• Log P: 3.3774743
• Molar Refractivity: 54.0442 cm^3
• Polarizability: 21.649748 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%