8-bromo-2-chloro-6-fluoroquinazoline

• ChemBase ID: 291187
• Molecular Formular: C8H3BrClFN2
• Molecular Mass: 261.4782232
• Monoisotopic Mass: 259.91521601
• SMILES: Fc1cc2cnc(Cl)nc2c(Br)c1
• Canonical SMILES: Fc1cc(Br)c2c(c1)cnc(n2)Cl
• InChI: InChI=1S/C8H3BrClFN2/c9-6-2-5(11)1-4-3-12-8(10)13-7(4)6/h1-3H
• InChIKey: XTEWVYPXKPYPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-chloro-6-fluoroquinazoline
• IUPAC Traditional name: 8-bromo-2-chloro-6-fluoroquinazoline
• Synonyms: 8-Bromo-2-chloro-6-fluoroquinazoline

Database IDs

• CAS Number: 953039-63-9
• MDL Number: MFCD18382554
• PubChem SID: 180676718
• PubChem CID: 59199299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2450674
• LogD (pH = 7.4): 3.2450674
• Log P: 3.2450674
• Molar Refractivity: 52.1383 cm^3
• Polarizability: 20.657852 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%