6-bromo-1-chlorophthalazine

• ChemBase ID: 804749
• Molecular Formular: C8H4BrClN2
• Molecular Mass: 243.48776
• Monoisotopic Mass: 241.92463782
• SMILES: c1(ccc2c(nncc2c1)Cl)Br
• Canonical SMILES: Brc1ccc2c(c1)cnnc2Cl
• InChI: InChI=1S/C8H4BrClN2/c9-6-1-2-7-5(3-6)4-11-12-8(7)10/h1-4H
• InChIKey: GHENEHYQUQKATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-chlorophthalazine
• IUPAC Traditional name: 6-bromo-1-chlorophthalazine
• Synonyms: 6-BROMO-1-CHLORO-PHTHALAZINE

Database IDs

• CAS Number: 470484-70-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3582523
• LogD (pH = 7.4): 2.3582547
• Log P: 2.3582547
• Molar Refractivity: 53.7035 cm^3
• Polarizability: 20.791397 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%