6-bromophthalazine

• ChemBase ID: 63460
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: n1ncc2c(c1)cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)cnnc2
• InChI: InChI=1S/C8H5BrN2/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-5H
• InChIKey: PEXFBIQTIZNHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromophthalazine
• IUPAC Traditional name: 6-bromophthalazine
• Synonyms: 6-Bromophthalazine

Database IDs

• CAS Number: 19064-74-5
• MDL Number: MFCD08706238
• PubChem SID: 162029199
• PubChem CID: 610436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5337327
• LogD (pH = 7.4): 1.534029
• Log P: 1.5340328
• Molar Refractivity: 47.8374 cm^3
• Polarizability: 18.762127 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%; 95+%; 97%