3,8-dibromo-1,10-phenanthroline

• ChemBase ID: 67907
• Molecular Formular: C12H6Br2N2
• Molecular Mass: 337.99744
• Monoisotopic Mass: 335.8897722
• SMILES: c12c(ccc3cc(cnc13)Br)cc(cn2)Br
• Canonical SMILES: Brc1cnc2c(c1)ccc1c2ncc(c1)Br
• InChI: InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H
• InChIKey: IDWJREBUVYSPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dibromo-1,10-phenanthroline
• IUPAC Traditional name: 3,8-dibromo-1,10-phenanthroline
• Synonyms: 3,8-Dibromo-1,10-phenanthroline

Database IDs

• CAS Number: 100125-12-0
• MDL Number: MFCD09909860
• PubChem SID: 162033642
• PubChem CID: 10991348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8246086
• LogD (pH = 7.4): 3.8260422
• Log P: 3.8260603
• Molar Refractivity: 69.1462 cm^3
• Polarizability: 29.019466 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+%; 98%