cycloheptylium; tetrafluoroboranuide

• ChemBase ID: 146795
• Molecular Formular: C7H13BF4
• Molecular Mass: 183.9827328
• Monoisotopic Mass: 184.1046437
• SMILES: [B-](F)(F)(F)F.C1CCC[CH+]CC1
• Canonical SMILES: C1CCCC[CH+]C1.F[B-](F)(F)F
• InChI: InChI=1S/C7H13.BF4/c1-2-4-6-7-5-3-1;2-1(3,4)5/h1H,2-7H2;/q+1;-1
• InChIKey: HVDJSSBORZJMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptylium; tetrafluoroboranuide
• IUPAC Traditional name: cycloheptylium tetrafluoroborate
• Synonyms: Cycloheptatrienyl tetrafluoroborate; Tropylium fluoroborate; Tropylium tetrafluoroborate; 四氟硼酸卓鎓; 四氟硼酸卓

Database IDs

• CAS Number: 27081-10-3
• EC Number: 248-214-5
• MDL Number: MFCD00013402
• Beilstein Number: 3574512
• PubChem SID: 162240987; 24850091
• PubChem CID: 71311239

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.43187463
• LogD (pH = 7.4): -0.43187463
• Log P: -0.43187463
• Molar Refractivity: 30.9999 cm^3
• Polarizability: 12.814478 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~240 °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: 26-36/37/39-45
• 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

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7BF4

DETAILS

Sigma Aldrich - 164623

Packaging
10 g in amber poly
25 g in poly bottle
Application
Reactant or reagent involved in:
• Retro-Buchner reactions for synthesis of arylcyclopropanes1
• Desymmetrization for access to homocalystegine analogs2 or aminocycloheptitols3
• α-Cyanation of imines4
• Stereoselective α-alkylation of aldehydes with stable carbocations5
• Oxidative C-H activation of aliphatic aldehydes6
• Electrochemical Redox transformations7