dichloronickel tris(ethane-1,2-diamine) hydrate

• ChemBase ID: 136693
• Molecular Formular: C6H26Cl2N6NiO
• Molecular Mass: 327.90964
• Monoisotopic Mass: 326.08985774
• SMILES: C(CN)N.C(CN)N.C(CN)N.O.Cl[Ni]Cl
• Canonical SMILES: NCCN.NCCN.NCCN.Cl[Ni]Cl.O
• InChI: InChI=1S/3C2H8N2.2ClH.Ni.H2O/c3*3-1-2-4;;;;/h3*1-4H2;2*1H;;1H2/q;;;;;+2;/p-2
• InChIKey: JTPSICCIEDKUMG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloronickel tris(ethane-1,2-diamine) hydrate
• IUPAC Traditional name: tris(ethylenediamine) nickel chloride hydrate
• Synonyms: Tris(ethylenediamine)nickel(II) chloride hydrate; 三(乙二胺)氯化镍(II) 水合物

Database IDs

• CAS Number: 699012-90-3
• MDL Number: MFCD05664253
• PubChem SID: 24880835; 162230963
• PubChem CID: 16217316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.91292
• LogD (pH = 7.4): -3.7797713
• Log P: -1.4224427
• Molar Refractivity: 17.8686 cm^3
• Polarizability: 7.4730473 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40-43-53
• Safety Statements: 36/37-60
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 99.999% trace metals basis
• Empirical Formula (Hill Notation): C6H24Cl2N6Ni · xH2O

DETAILS

Sigma Aldrich - 575976

Packaging
50 g in poly bottle