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

• ChemBase ID: 112150
• Molecular Formular: B3Cl3H3N3
• Molecular Mass: 183.83592
• Monoisotopic Mass: 182.96717135
• SMILES: ClB1NB(Cl)NB(Cl)N1
• Canonical SMILES: ClB1NB(Cl)NB(N1)Cl
• InChI: InChI=1S/B3Cl3H3N3/c4-1-7-2(5)9-3(6)8-1/h7-9H
• InChIKey: IJXPQKHXJCOFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloro-1,3,5,2,4,6-triazatriborinane
• IUPAC Traditional name: 2,4,6-trichloro-1,3,5,2,4,6-triazatriborinane
• Synonyms: B-TRICHLORO BORAZOLE

Database IDs

• CAS Number: 933-18-6
• PubChem SID: 162097539
• PubChem CID: 70274

CALCULATED PROPERTIES

• Acid pKa: 7.97832
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 1.7641509
• LogD (pH = 7.4): 1.6708184
• Log P: 1.7655
• Molar Refractivity: 60.1536 cm^3
• Polarizability: 15.1647415 Å^3
• Polar Surface Area: 47.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true