4,6-dichloro-2-(chloromethyl)quinazoline

• ChemBase ID: 59216
• Molecular Formular: C9H5Cl3N2
• Molecular Mass: 247.5084
• Monoisotopic Mass: 245.95183121
• SMILES: c1(ccc2c(c1)c(nc(n2)CCl)Cl)Cl
• Canonical SMILES: ClCc1nc(Cl)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C9H5Cl3N2/c10-4-8-13-7-2-1-5(11)3-6(7)9(12)14-8/h1-3H,4H2
• InChIKey: BLJFNIZOARXJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(chloromethyl)quinazoline
• IUPAC Traditional name: 4,6-dichloro-2-(chloromethyl)quinazoline
• Synonyms: 4,6-Dichloro-2-(chloromethyl)quinazoline

Database IDs

• MDL Number: MFCD11044650
• PubChem SID: 162063979
• PubChem CID: 20093994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.941662
• LogD (pH = 7.4): 3.9416623
• Log P: 3.9416623
• Molar Refractivity: 58.849 cm^3
• Polarizability: 23.552368 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false