6-bromo-1,4-dichlorophthalazine

• ChemBase ID: 63487
• Molecular Formular: C8H3BrCl2N2
• Molecular Mass: 277.93282
• Monoisotopic Mass: 275.88566547
• SMILES: c1(cc2c(nnc(c2cc1)Cl)Cl)Br
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)nnc2Cl
• InChI: InChI=1S/C8H3BrCl2N2/c9-4-1-2-5-6(3-4)8(11)13-12-7(5)10/h1-3H
• InChIKey: MRUUOENIWOPHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dichlorophthalazine
• IUPAC Traditional name: 6-bromo-1,4-dichlorophthalazine
• Synonyms: 6-Bromo-1,4-dichlorophthalazine

Database IDs

• CAS Number: 240400-95-7
• MDL Number: MFCD16037285
• PubChem SID: 162029226
• PubChem CID: 22744454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1824765
• LogD (pH = 7.4): 3.1824765
• Log P: 3.1824765
• Molar Refractivity: 59.5696 cm^3
• Polarizability: 22.83248 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: >95%