2,4,6-tribromo-1,3,5,2,4,6-triazatriborinane

• ChemBase ID: 303728
• Molecular Formular: B3Br3H3N3
• Molecular Mass: 317.18892
• Monoisotopic Mass: 314.81562431
• SMILES: B1(NB(NB(N1)Br)Br)Br
• Canonical SMILES: BrB1NB(Br)NB(N1)Br
• InChI: InChI=1S/B3Br3H3N3/c4-1-7-2(5)9-3(6)8-1/h7-9H
• InChIKey: PCLMMJIWMGUYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-1,3,5,2,4,6-triazatriborinane
• IUPAC Traditional name: 2,4,6-tribromo-1,3,5,2,4,6-triazatriborinane
• Synonyms: B-Tribromoborazine; B-三溴氮化硼

Database IDs

• CAS Number: 13703-88-3
• MDL Number: MFCD00058924

CALCULATED PROPERTIES

• Acid pKa: 7.439443
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 2.6626525
• LogD (pH = 7.4): 2.404137
• Log P: 2.6673
• Molar Refractivity: 67.9503 cm^3
• Polarizability: 18.327549 Å^3
• Polar Surface Area: 47.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 124-128°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%