8-bromo-4-chloroquinazoline

• ChemBase ID: 67131
• Molecular Formular: C8H4BrClN2
• Molecular Mass: 243.48776
• Monoisotopic Mass: 241.92463782
• SMILES: n1cnc(c2cccc(c12)Br)Cl
• Canonical SMILES: Brc1cccc2c1ncnc2Cl
• InChI: InChI=1S/C8H4BrClN2/c9-6-3-1-2-5-7(6)11-4-12-8(5)10/h1-4H
• InChIKey: NVMDCMMESVPNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-4-chloroquinazoline
• IUPAC Traditional name: 8-bromo-4-chloroquinazoline
• Synonyms: 8-Bromo-4-chloroquinazoline

Database IDs

• CAS Number: 125096-72-2
• MDL Number: MFCD09738589
• PubChem SID: 162032867
• PubChem CID: 14397530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0180364
• LogD (pH = 7.4): 3.018037
• Log P: 3.018037
• Molar Refractivity: 52.2894 cm^3
• Polarizability: 20.786865 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.696

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%