trifluoro(piperidin-1-ium-1-ylmethyl)boranuide

• ChemBase ID: 143214
• Molecular Formular: C6H13BF3N
• Molecular Mass: 166.9803296
• Monoisotopic Mass: 167.10931448
• SMILES: [B-](C[NH+]1CCCCC1)(F)(F)F
• Canonical SMILES: F[B-](C[NH+]1CCCCC1)(F)F
• InChI: InChI=1S/C6H12BF3N/c8-7(9,10)6-11-4-2-1-3-5-11/h1-6H2/q-1/p+1
• InChIKey: PFMNVTAJBBIDDU-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(piperidin-1-ium-1-ylmethyl)boranuide
• IUPAC Traditional name: trifluoro(piperidin-1-ium-1-ylmethyl)boranuide
• Synonyms: (Piperidinium-1-ylmethyl)trifluoroborate; [(1-哌啶基)甲基]三氟硼酸钾

Database IDs

• CAS Number: 1268340-93-7
• MDL Number: MFCD18071160
• PubChem SID: 162237435
• PubChem CID: 53243642

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5303797
• LogD (pH = 7.4): 1.5526091
• Log P: 1.5529
• Molar Refractivity: 46.3749 cm^3
• Polarizability: 14.137805 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-149 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C6H13BF3N

DETAILS

Sigma Aldrich - 719013

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling1 and cross coupling with mesylated phenol derivatives2Organotrifluoroborates as versatile and stable boronic acid surrogates.