2,4-dichloro-6-fluoroquinazoline

• ChemBase ID: 52651
• Molecular Formular: C8H3Cl2FN2
• Molecular Mass: 217.0272232
• Monoisotopic Mass: 215.96573169
• SMILES: c1(ccc2c(c1)c(nc(n2)Cl)Cl)F
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)nc(n2)Cl
• InChI: InChI=1S/C8H3Cl2FN2/c9-7-5-3-4(11)1-2-6(5)12-8(10)13-7/h1-3H
• InChIKey: VLPYLGGGYDUVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-fluoroquinazoline
• IUPAC Traditional name: 2,4-dichloro-6-fluoroquinazoline
• Synonyms: 2,4-Dichloro-6-fluoroquinazoline

Database IDs

• CAS Number: 134517-57-0
• MDL Number: MFCD09954884
• PubChem SID: 162057414
• PubChem CID: 16658238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3005366
• LogD (pH = 7.4): 3.3005366
• Log P: 3.3005366
• Molar Refractivity: 50.3816 cm^3
• Polarizability: 19.713196 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%