1-tert-butyl-2,3,6,7-tetrahydro-1H-phosphepin-1-ium; tetrafluoroboranuide

• ChemBase ID: 141584
• Molecular Formular: C10H19BF4P
• Molecular Mass: 257.0362338
• Monoisotopic Mass: 257.12535552
• SMILES: [B-](F)(F)(F)F.CC(C)(C)[P+]1CCC=CCC1
• Canonical SMILES: CC([P+]1CCC=CCC1)(C)C.F[B-](F)(F)F
• InChI: InChI=1S/C10H19P.BF4/c1-10(2,3)11-8-6-4-5-7-9-11;2-1(3,4)5/h4-5H,6-9H2,1-3H3;/q;-1/p+1
• InChIKey: RGGHFSLIHUMRKP-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2,3,6,7-tetrahydro-1H-phosphepin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-tert-butyl-2,3,6,7-tetrahydro-1H-phosphepin-1-ium tetrafluoroborate
• Synonyms: 1-(1,1-Dimethylethyl)-2,3,6,7-tetrahydro-1H-phosphepin tetrafluoroborate; Ellman ligand; (Z)-1-tert-Butyl-2,3,6,7-tetrahydro-1H-phosphepinium tetrafluoroborate; Ellman 配体; (Z)-1-叔丁基-2,3,6,7-四氢-1H-膦四氟硼酸盐

Database IDs

• CAS Number: 1011736-00-7
• MDL Number: MFCD11045404
• PubChem SID: 162235818
• PubChem CID: 24813780

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.624892
• LogD (pH = 7.4): 1.6344188
• Log P: 2.2141
• Molar Refractivity: 54.5585 cm^3
• Polarizability: 21.293058 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-264 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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 3

Product Information

• Linear Formula: C6H10P(+)H(C4H9) BF4(-)

DETAILS

Sigma Aldrich - 695688

Packaging
100, 500 mg in poly bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.