2-({bis[2,6-bis(propan-2-yl)phenoxy]dichloroniobio}oxy)-1,3-bis(propan-2-yl)benzene

• ChemBase ID: 137171
• Molecular Formular: C36H51Cl2NbO3
• Molecular Mass: 695.60072
• Monoisotopic Mass: 694.22790385
• SMILES: CC(C)c1cccc(c1O[Nb](Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)(Cl)Cl)C(C)C
• Canonical SMILES: CC(c1cccc(c1O[Nb](Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)(Cl)Cl)C(C)C)C
• InChI: InChI=1S/3C12H18O.2ClH.Nb/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;/h3*5-9,13H,1-4H3;2*1H;/q;;;;;+5/p-5
• InChIKey: XDGZKBQTQCTDDX-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({bis[2,6-bis(propan-2-yl)phenoxy]dichloroniobio}oxy)-1,3-bis(propan-2-yl)benzene
• IUPAC Traditional name: 2-{[dichlorobis(2,6-diisopropylphenoxy)niobio]oxy}-1,3-diisopropylbenzene
• Synonyms: Dichlorotris(2,6-diisopropylphenolato)niobium; Tris(2,6-diisopropylphenoxy)niobium(V) chloride

Database IDs

• CAS Number: 129896-75-9
• MDL Number: MFCD03093878
• PubChem SID: 162231436; 24871774
• PubChem CID: 5148215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 14.0532
• LogD (pH = 7.4): 14.0532
• Log P: 14.0532
• Molar Refractivity: 177.8909 cm^3
• Polarizability: 72.996155 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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
• RID/ADR: UN 1759 8/PG 2

Product Information

• Empirical Formula (Hill Notation): C36H51Cl2NbO3