1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane; trichlorocobalt

• ChemBase ID: 138169
• Molecular Formular: C12H30Cl3CoN8
• Molecular Mass: 451.7124
• Monoisotopic Mass: 450.09909604
• SMILES: C1CNCN2CNCCNCN(CN1)CNCCNC2.Cl[Co](Cl)Cl
• Canonical SMILES: C1CNCN2CNCCNCN(CN1)CNCCNC2.Cl[Co](Cl)Cl
• InChI: InChI=1S/C12H30N8.3ClH.Co/c1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20;;;;/h13-18H,1-12H2;3*1H;/q;;;;+3/p-3
• InChIKey: OKACJAWUVWBEAR-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane; trichlorocobalt
• IUPAC Traditional name: 1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane; cobalt chloride
• Synonyms: 1,3,6,8,10,13,16,19-Octaazabicyclo[6.6.6]eicosanecobalt trichloride; Cobalt(III) sepulchrate trichloride; 1,3,6,8,10,13,16,19-八氮杂二环[6.6.6]二十烷三氯化钴

Database IDs

• CAS Number: 71963-57-0
• MDL Number: MFCD00013152
• PubChem SID: 24855783; 162232427
• PubChem CID: 13028854

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.588977
• LogD (pH = 7.4): -2.753528
• Log P: -1.6600507
• Molar Refractivity: 79.2726 cm^3
• Polarizability: 33.594917 Å^3
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 262 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H30Cl3CoN8