3,5,6,8-tetrabromo-1,10-phenanthroline

• ChemBase ID: 143091
• Molecular Formular: C12H4Br4N2
• Molecular Mass: 495.78956
• Monoisotopic Mass: 491.71079614
• SMILES: c1c(cnc2c1c(c(c1c2ncc(c1)Br)Br)Br)Br
• Canonical SMILES: Brc1cnc2c(c1)c(Br)c(c1c2ncc(c1)Br)Br
• InChI: InChI=1S/C12H4Br4N2/c13-5-1-7-9(15)10(16)8-2-6(14)4-18-12(8)11(7)17-3-5/h1-4H
• InChIKey: BAPJVWLAFSQLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,8-tetrabromo-1,10-phenanthroline
• IUPAC Traditional name: 3,5,6,8-tetrabromo-1,10-phenanthroline
• Synonyms: 3,5,6,8-Tetrabromo-1,10-phenanthroline; 3,5,6,8-四溴-1,10-菲咯啉

Database IDs

• CAS Number: 66127-00-2
• MDL Number: MFCD09879848
• PubChem SID: 162237314
• PubChem CID: 11443337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.363565
• LogD (pH = 7.4): 5.3635654
• Log P: 5.3635654
• Molar Refractivity: 84.3918 cm^3
• Polarizability: 35.107113 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H4Br4N2

DETAILS

Sigma Aldrich - 705160

Packaging
1 g in glass bottle
250 mg in glass bottle