1,2-dimethoxyethane; tribromoniobium

• ChemBase ID: 145449
• Molecular Formular: C4H10Br3NbO2
• Molecular Mass: 422.73938
• Monoisotopic Mass: 419.72946856
• SMILES: COCCOC.Br[Nb](Br)Br
• Canonical SMILES: Br[Nb](Br)Br.COCCOC
• InChI: InChI=1S/C4H10O2.3BrH.Nb/c1-5-3-4-6-2;;;;/h3-4H2,1-2H3;3*1H;/q;;;;+3/p-3
• InChIKey: XDLURHXPYYXULL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethoxyethane; tribromoniobium
• IUPAC Traditional name: 1,2-dimethoxyethane; tribromoniobium
• Synonyms: Niobium(III) bromide ethylene glycol dimethyl ether complex; 溴化铌(III)乙二醇二甲醚复合物

Database IDs

• CAS Number: 126083-88-3
• MDL Number: MFCD00134306
• PubChem SID: 162239655
• PubChem CID: 71311161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.077573925
• LogD (pH = 7.4): 0.077573925
• Log P: 0.077573925
• Molar Refractivity: 24.056 cm^3
• Polarizability: 9.497826 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• 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 3261 8/PG 2

Product Information

• Linear Formula: NbBr3O2C4H10

DETAILS

Sigma Aldrich - 365955

Packaging
1 g in glass bottle