3-bromo-4-chlorocinnoline

• ChemBase ID: 238365
• Molecular Formular: C8H4BrClN2
• Molecular Mass: 243.48776
• Monoisotopic Mass: 241.92463782
• SMILES: n1c(c(c2c(n1)cccc2)Cl)Br
• Canonical SMILES: Brc1nnc2c(c1Cl)cccc2
• InChI: InChI=1S/C8H4BrClN2/c9-8-7(10)5-3-1-2-4-6(5)11-12-8/h1-4H
• InChIKey: YPGFPMWREAJURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chlorocinnoline
• IUPAC Traditional name: 3-bromo-4-chlorocinnoline
• Synonyms: 3-bromo-4-chlorocinnoline

Database IDs

• MDL Number: MFCD22375379
• PubChem SID: 164294275
• PubChem CID: 12734433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7294443
• LogD (pH = 7.4): 2.7294497
• Log P: 2.7294497
• Molar Refractivity: 53.1124 cm^3
• Polarizability: 20.815907 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%